AG0037PV

154598-52-4 | (4S)-6-chloro-4-(2-cyclopropylethynyl)-4-(trifluoromethyl)-2,4-dihydro-1H-3,1-benzoxazin-2-one

AG0037PV

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CAS Number	154598-52-4
Catalog Number	AG0037PV(AGN-PC-0Q6QTP)
Chemical Name	(4S)-6-chloro-4-(2-cyclopropylethynyl)-4-(trifluoromethyl)-2,4-dihydro-1H-3,1-benzoxazin-2-one
IUPAC Name	(4S)-6-chloro-4-(2-cyclopropylethynyl)-4-(trifluoromethyl)-1H-3,1-benzoxazin-2-one
InChI	InChI=1S/C14H9ClF3NO2/c15-9-3-4-11-10(7-9)13(14(16,17)18,21-12(20)19-11)6-5-8-1-2-8/h3-4,7-8H,1-2H2,(H,19,20)/t13-/m0/s1
InChI Key	XPOQHMRABVBWPR-ZDUSSCGKSA-N
MDL Number	MFCD05662344
Molecular Formula	C14H9ClF3NO2
Molecular Weight	315.6750
NSC Number	742403
SMILES	ClC=1C=CC2=C([C@](OC(N2)=O)(C(F)(F)F)C#CC2CC2)C1
UNII	JE6H2O27P8
Synonyms	(s)-6-chloro-4-cyclopropylethynyl-4-trifluoromethyl-1,4-dihydro-2H-3,1-benzoxazin-2-one, DMP 266, DMP-266, efavirenz, efavirenz, (R)-isomer, efavirenz, (S)-isomer, L 743,726, L 743726, L-743,726, L-743726, Stocrin, Sustiva, efavirenz, 154598-52-4, Sustiva, Stocrin, DMP-266, DMP 266, (4S)-6-Chloro-4-(cyclopropylethynyl)-1,4-dihydro-4-(trifluoromethyl)-2H-3,1-benzoxazin-2-one, EFV, UNII-JE6H2O27P8, HSDB 7163, L-743726, L-743,726, (-)-6-CHLORO-4-CYCLOPROPYLETHYNYL-4-TRIFLUOROMETHYL-1,4-DIHYDRO-2H-3,1-BENZOXAZIN-2-ONE, (4S)-6-Chloro-4-(2-cyclopropylethynyl)-1,4-dihydro-4-(trifluoromethyl)-2H-3,1-benzoxazin-2-one, (4S)-6-chloro-4-(2-cyclopropylethynyl)-4-(trifluoromethyl)-1H-3,1-benzoxazin-2-one, (S)-6-Chloro-4-(cyclopropylethynyl)-1,4-dihydro-4-(trifluoromethyl)-2H-3,1-benzoxazin-2-one, JE6H2O27P8, CHEBI:119486, MFCD05662344, NSC742403, L 743726, C14H9ClF3NO2, (4S)-6-chloro-4-(cyclopropylethynyl)-4-(trifluoromethyl)-1,4-dihydro-2H-3,1-benzoxazin-2-one, DSSTox_CID_26029, DSSTox_RID_81298, DSSTox_GSID_46029, (4S)-6-chloro-4-(2-cyclopropylethynyl)-4-(trifluoromethyl)-2,4-dihydro-1H-3,1-benzoxazin-2-one, 2H-3,1-Benzoxazin-2-one, 6-chloro-4-(cyclopropylethynyl)-1,4-dihydro-4-(trifluoromethyl)-, (4S)-, EFZ, Eravirenz, efavirenz, (S)-isomer, (S)-6-chloro-4-(cyclopropylethynyl)-4-(trifluoromethyl)-1,4-dihydro-2H-benzo[d][1,3]oxazin-2-one, (S)-6-CHLORO-4-(CYCLOPROPYLETHYNYL)-4-(TRIFLUOROMETHYL)-1H-BENZO[D][1,3]OXAZIN-2(4H)-ONE, SMR000466351, Strocin (TM), Sustiva (TM), Sustiva (TN), CAS-154598-52-4, Efavirenz (JAN/INN), SR-01000759360, Efavirenz [USP:INN:BAN], Efavirenzum, Met-SDF-1.beta. & Efavirenz, 1ikv, 1ikw, (S)-Efavirenz, NCGC00159337-02, Efavirenz, (S), Efavirenz & PLGA, Efavirenz & IFNL1, Efavirenz & IFNL2, Efavirenz & IFNL3, PubChem5812, Efavirenz & IL-29, DMP-266; Efavirenz, Efavirenz & IL-28A, Efavirenz & IL-28B, EFV & Interleukin 29, EFV & Interleukin 28A, EFV & Interleukin 28B, EFV & PLGA, AC1L20IX, EFV & IFNL1, EFV & IFNL2, EFV & IFNL3, EFV & Interferon lambda-1, EFV & Interferon lambda-2, EFV & Interferon lambda-3, Efavirenz & Interleukin 29, SCHEMBL37762, Efavirenz & Interleukin 28A, Efavirenz & Interleukin 28B, MLS000759465, MLS001424087, BIDD:GT0383, L-743725, BDBM2483, CHEMBL223228, EFV & IL-28A, EFV & IL-28B, DTXSID9046029, Efavirenz, >=98% (HPLC), CTK8E9137, Efavirenz & Interferon lambda-1, Efavirenz & Interferon lambda-2, Efavirenz & Interferon lambda-3, EFV & IL-29, KS-00000ZEH, KS-00002WWM, AOB2950, XPOQHMRABVBWPR-ZDUSSCGKSA-N, BCPP000245, HMS2051J08, HMS2090N16, HMS3393J08, HMS3713M14, Met-Stromal Cell-derived Factor-1.beta. (Human) & Efavirenz, BCP27719, ZINC2020233, Tox21_111582, DL-535, GP6354, s4685, AKOS015894951, Efavirenz & Poly-lactide-co-glycolide, Tox21_111582_1, AB21723, API0002525, BCP9000636, CCG-101011, CS-2154, DB00625, KS-5380, NC00261, NSC-742403, RL01986, RTX-012332, (s)-6-chloro-4-cyclopropylethynyl-4-trifluoromethyl-1,4-dihydro-2H-3,1-benzoxazin-2-one, (S)-6-Chloro-4-cyclopropylethynyl-4-trifluoromethyl-1,4-dihydro-benzo[d][1,3]oxazin-2-one, NCGC00159337-04, NCGC00271713-05, 6-chloro-4-(2-cyclopropyl-1-ethynyl)-4-trifluoromethyl-(4S)-1,4-dihydro-2H-benzo[d][1,3]oxazin-2-one, AC-25006, ACM154801748, AK323634, BC214923, CC-27439, CJ-31514, CPD000466351, HY-10572, SAM001246667, SC-46515, LS-173464, E0997, FT-0625647, C08088, D00896, AB00639956-06, AB00639956-08, 598E524, A809555, C-19450, J-520431, SR-01000759360-4, SR-01000759360-5, Z2186909878, Efavirenz, United States Pharmacopeia (USP) Reference Standard, Efavirenz solution, 1.0 mg/mL in acetonitrile, certified reference material, (4S)-6-chloranyl-4-(2-cyclopropylethynyl)-4-(trifluoromethyl)-1H-3,1-benzoxazin-2-one, 2H-3, 6-chloro-4-(cyclopropylethynyl)-1,4-dihydro-4-(trifluoromethyl)-, (4S)-, (S)-6-Chloro-4-(cyclopropyl-ethynyl)-1,4-dihydro-4-(trifluoromethyl)-2H-3,1-benzoxazine-2-one, (S)-6-chloro-4-(cyclopropylethynyl)-4-(trifluoromethyl)-1,4-dihydro-2H-3,1-ben zoxazin-2-one, (S)-6-chloro-4-(cyclopropylethynyl)-4-(trifluoromethyl)-1,4-dihydro-2H-3,1-benzoxazin-2-one, ent Efavirenz, (-)-Efavirenz, zoxazin-2-one, Atripla (TN), Stocrin (TN), efavirenz, (R)-isomer, Efavirenz [INN:BAN], D07HVY, C14-H9-Cl-F3-N-O2, CID64139, ACN-029242, CB11317, CS-O-01463, B1119, L 741211, L-741211, C098320, L741211, L 743,726, (4S)-6-Chloro-4-cyclopropylethynyl-4-trifluoromethyl-1,4-dihydro-benzo[d][1,3]oxazin-2-one, 177530-93-7, (S)-6-Chloro-4-(2-cyclopropylethynyl)-1,4-dihydro-4-(trifluoromethyl)-2H-3,1-ben, 2h-3,1-benzoxazin-2-ona, 6-cloro-4-(2-ciclopropiletinil)-1,4-dihidro-4-(trifluorometil)-, 6-Chloro-4-(cyclopropylethynyl)-1,4-dihydro-4-(trifluoromethyl)-2H-3,1-benzoxazin-3-one, 6-Chloro-4-cyclopropylethynyl-4-trifluoromethyl-1,4-dihydro-2H-3,1-benzoxazin-2-one, 154635-17-3, 2h-3,1-benzoxazin-2-ona, 6-cloro-4-(2-ciclopropiletinil)-1,4-dihidro-4-(trifluorometil)-, (4s)-, 2H-3,1-Benzoxazin-2-one, 6-chloro-4-(cyclopropylethynyl)-1,4-dihydro-4-(trifluoromethyl)-, (4S)-(9,

Complexity	519
Compound Is Canonicalized	Yes
Covalently-Bonded Unit Count	1
Defined Atom Stereocenter Count	1
Defined Bond Stereocenter Count	0
Exact Mass	315.027g/mol
Formal Charge	0
Heavy Atom Count	21
Hydrogen Bond Acceptor Count	5
Hydrogen Bond Donor Count	1
Isotope Atom Count	0
Molecular Weight	315.676g/mol
Monoisotopic Mass	315.027g/mol
Rotatable Bond Count	1
Topological Polar Surface Area	38.3A^2
Undefined Atom Stereocenter Count	0
Undefined Bond Stereocenter Count	0
XLogP3	4

GHS Hazard and Precautionary Statements

Symbol:
Hazard Class	9
Hazard statements	H410
Packing Group	Ⅲ
Precautionary statements	P273
UN Code	UN 3077

Certificate of Analysis

Lot Number