AG000E7T

117391-53-4 | Benzenepropanoic acid, β-amino-4-(1-methylethyl)-

AG000E7T

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CAS Number	117391-53-4
Catalog Number	AG000E7T(AGN-PC-0KKQ4X)
Chemical Name	Benzenepropanoic acid, β-amino-4-(1-methylethyl)-
IUPAC Name	3-amino-3-(4-propan-2-ylphenyl)propanoic acid
InChI	InChI=1S/C12H17NO2/c1-8(2)9-3-5-10(6-4-9)11(13)7-12(14)15/h3-6,8,11H,7,13H2,1-2H3,(H,14,15)
InChI Key	XRDCVKSGZNDEDT-UHFFFAOYSA-N
MDL Number	MFCD02663184
Molecular Formula	C12H17NO2
Molecular Weight	207.2689
SMILES	O=C(O)CC(N)C1=CC=C(C(C)C)C=C1
Synonyms	117391-53-4, 3-Amino-3-(4-isopropylphenyl)propionic acid, 3-amino-3-(4-isopropylphenyl)propanoic acid, 3-amino-3-[4-(propan-2-yl)phenyl]propanoic acid, 3-Amino-3-(4-isopropylphenyl)-propionic acid, 1196690-98-8, Benzenepropanoic acid, b-amino-4-(1-methylethyl)-, (R)-b-Amino-4-(1-methylethyl)benzenepropanoic acid, Bionet2_001361, ACMC-20a0gs, AC1MC9KV, aminoisopropylphenylpropanoicacid, SCHEMBL6965546, CTK4B0249, KS-00000NGE, DTXSID60377386, XRDCVKSGZNDEDT-UHFFFAOYSA-N, AA153, HMS1367N19, ACN-S003010, ANW-51530, BBL012152, MFCD02663184, SBB093897, STK803073, AKOS000183929, AKOS016045550, AB12019, CS-W002944, MCULE-1544331670, RP12093, RTR-003097, AK-40060, AN-32921, BR-40060, SY013378, AB0034962, DB-041368, ST2410434, TR-003097, 4CH-015452, BB 0249703, FT-0642872, X9207, MFCD02663184 (95%), 3-Amino-3-(4-isopropyl-phenyl)-propionic acid, S-3072, 3-Amino-3-(4-isopropyl-phenyl)-propionic acid, 3-amino-3-(4-propan-2-ylphenyl)propanoic acid, 3-amino-3-[4-(methylethyl)phenyl]propanoic acid, Propionic acid, 3-amino-3-(4-isopropylphenyl)-, 391A534, 7R-0625, J-511577, Benzenepropanoic acid, beta-amino-4-(1-methylethyl)-, Z57465998, C12H17NO2, CID2764291, Benzenepropanoic acid, ss-amino-4-(1-methylethyl)-, (ssR)-,

Complexity	208
Compound Is Canonicalized	Yes
Covalently-Bonded Unit Count	1
Defined Atom Stereocenter Count	0
Defined Bond Stereocenter Count	0
Exact Mass	207.126g/mol
Formal Charge	0
Heavy Atom Count	15
Hydrogen Bond Acceptor Count	3
Hydrogen Bond Donor Count	2
Isotope Atom Count	0
Molecular Weight	207.273g/mol
Monoisotopic Mass	207.126g/mol
Rotatable Bond Count	4
Topological Polar Surface Area	63.3A^2
Undefined Atom Stereocenter Count	1
Undefined Bond Stereocenter Count	0
XLogP3	-0.3

GHS Hazard and Precautionary Statements

Symbol:
Hazard Class
Hazard statements	H315-H319-H335
Packing Group
Precautionary statements	P261-P305+P351+P338
UN Code

Certificate of Analysis

Lot Number