AG002045

175013-84-0 | Benzamide, N-[(3S,4S)-6-acetyl-3,4-dihydro-3-hydroxy-2,2-dimethyl-2H-1-benzopyran-4-yl]-3-chloro-4-fluoro-

AG002045

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CAS Number	175013-84-0
Catalog Number	AG002045(AGN-PC-0QAOGD)
Chemical Name	Benzamide, N-[(3S,4S)-6-acetyl-3,4-dihydro-3-hydroxy-2,2-dimethyl-2H-1-benzopyran-4-yl]-3-chloro-4-fluoro-
IUPAC Name	N-[(3S,4S)-6-acetyl-3-hydroxy-2,2-dimethyl-3,4-dihydrochromen-4-yl]-3-chloro-4-fluorobenzamide
InChI	InChI=1S/C20H19ClFNO4/c1-10(24)11-5-7-16-13(8-11)17(18(25)20(2,3)27-16)23-19(26)12-4-6-15(22)14(21)9-12/h4-9,17-18,25H,1-3H3,(H,23,26)/t17-,18-/m0/s1
InChI Key	XLIIRNOPGJTBJD-ROUUACIJSA-N
MDL Number	MFCD00944458
Molecular Formula	C20H19ClFNO4
Molecular Weight	391.8206
SMILES	CC(C1=CC=C2C([C@H](NC(C3=CC=C(F)C(Cl)=C3)=O)[C@H](O)C(C)(C)O2)=C1)=O
UNII	2XD9773ZMN
Synonyms	6-acetyl-4-(3-chloro-4-fluorobenzoylamino)-3,4-dihydro-2,2-dimethyl-2H-benzo(b)pyran-3-ol, SB 220453, SB-220453, tonabersat, Tonabersat, 175013-84-0, SB-220453, SB 220453, UNII-2XD9773ZMN, 2XD9773ZMN, N-((3S,4S)-6-Acetyl-3-hydroxy-2,2-dimethylchroman-4-yl)-3-chloro-4-fluorobenzamide, N-[(3S,4S)-6-Acetyl-3,4-dihydro-3-hydroxy-2,2-dimethyl-2H-1-benzopyran-4-yl]-3-chloro-4-fluoro-benzamide, Tonabersat [INN:BAN], USL-260, AC1OCFAG, C20H19ClFNO4, 6-acetyl-4-(3-chloro-4-fluorobenzoylamino)-3,4-dihydro-2,2-dimethyl-2H-benzo(b)pyran-3-ol, CHEMBL318191, SCHEMBL5917016, Tonabersat, >=98% (HPLC), DTXSID40169923, XLIIRNOPGJTBJD-ROUUACIJSA-N, N-[(3S,4S)-6-acetyl-3-hydroxy-2,2-dimethyl-3,4-dihydrochromen-4-yl]-3-chloro-4-fluorobenzamide, ZINC3823813, MFCD00944458, AKOS015994581, CS-0676, ES-0039, SB17501, NCGC00379030-01, AJ-45738, HY-15204, SB220453, X6315, W-5238, SB-220453;SB 220453;SB220453, (3S,4S)-6-Acetyl-4-(3-chloro-4-fluorobenzamido)-3,4-dihydro-2,2-dimethyl-3-hydroxy-2H-1-benzopyran, (3S-cis)-N-(6-acetyl-3,4-dihydro-3-hydroxy-2,2 -(dimethyl-d6)-2H-1-benzopyran-4-yl)-3-chloro-4-fluorobenzamide, (3S-cis)-N-(6-acetyl-3,4-dihydro-3-hydroxy-2,2-dimethyl-2H-1-benzopyran-4-yl)-3-chloro-4-fluorobenzamide, 2H-Benzo(b)pyran-3-ol, 6-acetyl-4-(3-chloro-4-fluorobenzoylamino)-3,4-dihydro-2,2-dimethyl-, Benzamide, N-[(3S,4S)-6-acetyl-3,4-dihydro-3-hydroxy-2,2-dimethyl-2H-1-benzopyran-4-yl]-3-chloro-4-fluoro-, N-[(3S,4S)-6-Acetyl-3-hydroxy-2,2-dimethyl-3,4-dihydro-2H-1-benzopyran-4-yl]-3-chloro-4-fluorobenzamide, D0E8IZ, 5-HT1d agonist (migraine), SB, 5-HT1d agonist (migraine), Minster, CID6918324, A11593, C118706,

Complexity	586
Compound Is Canonicalized	Yes
Covalently-Bonded Unit Count	1
Defined Atom Stereocenter Count	2
Defined Bond Stereocenter Count	0
Exact Mass	391.099g/mol
Formal Charge	0
Heavy Atom Count	27
Hydrogen Bond Acceptor Count	5
Hydrogen Bond Donor Count	2
Isotope Atom Count	0
Molecular Weight	391.823g/mol
Monoisotopic Mass	391.099g/mol
Rotatable Bond Count	3
Topological Polar Surface Area	75.6A^2
Undefined Atom Stereocenter Count	0
Undefined Bond Stereocenter Count	0
XLogP3	2.9

GHS Hazard and Precautionary Statements

Symbol:
Hazard Class	9
Hazard statements	H315-H319-H400
Packing Group	Ⅲ
Precautionary statements	P273-P280-P305+P351+P338-P337+P313-P391
UN Code	UN 3077

Certificate of Analysis

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