AG002U5E

275826-35-2 | Benzenepropanoic acid, β-amino-3-bromo-, (βS)-

AG002U5E

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CAS Number	275826-35-2
Catalog Number	AG002U5E(AGN-PC-0R3BSZ)
Chemical Name	Benzenepropanoic acid, β-amino-3-bromo-, (βS)-
IUPAC Name	(3S)-3-amino-3-(3-bromophenyl)propanoic acid
InChI	InChI=1S/C9H10BrNO2/c10-7-3-1-2-6(4-7)8(11)5-9(12)13/h1-4,8H,5,11H2,(H,12,13)/t8-/m0/s1
InChI Key	RLYAXKJHJUXZOT-QMMMGPOBSA-N
MDL Number	MFCD04113686
Molecular Formula	C9H10BrNO2
Molecular Weight	244.0852
SMILES	N[C@@H](CC(=O)O)C1=CC(=CC=C1)Br
Synonyms	275826-35-2, (S)-3-Amino-3-(3-bromo-phenyl)-propionic acid, (S)-3-Amino-3-(3-bromophenyl)propanoic acid, (s)-3-(3-bromophenyl)-beta-alanine, (3S)-3-amino-3-(3-bromophenyl)propanoic acid, (s)-beta-3-bromophenylalanine, (s)-3-amino-3-(3-bromophenyl)propionic acid, RARECHEM AK HC T307, AC1LELOP, S-3-Amino-3-(3-bromo-phenyl)-propionic acid, PubChem17333, h-beta-phe(3-br)-oh, (R)-3-Amino-3-(3-bromophenyl)-propionic acid, h-d-phg(3-br)-(c*ch2)oh, ZINC170060, CB-785, MFCD04113686, AC-6695, AC-22012, AJ-17369, AS-36836, BC004225, SC-53169, AB0048463, FT-0679246, TL80073820, s-3-amino-3-(3-brom-phenyl)-propionic acid, A-8730, (s)-3-amino-3-(3-bromo-phenyl)-propanoic acid, J-016820, Benzenepropanoic acid, beta-amino-3-bromo-, (betaS)-, I01-10521, CBMicro_008351, 3-(3-Bromophenyl)-beta-alanine, (S)-beta-(3-Bromophenyl)alanine, -3-AMINO-3- -PROPIONICACID, CID738045, 3-amino-3-(3-bromophenyl)propanoic acid, 3-Amino-3-(3-bromo-phenyl)-propionic acid, (S)-3-Amino-3-(3-bromophenyl)propanoicacid, BENZENEPROPANOIC ACID, BETA-AMINO-3-BROMO-, Benzenepropanoic acid, ss-amino-3-bromo-, (ssS)-, 788153-27-5,

Complexity	187
Compound Is Canonicalized	Yes
Covalently-Bonded Unit Count	1
Defined Atom Stereocenter Count	1
Defined Bond Stereocenter Count	0
Exact Mass	242.989g/mol
Formal Charge	0
Heavy Atom Count	13
Hydrogen Bond Acceptor Count	3
Hydrogen Bond Donor Count	2
Isotope Atom Count	0
Molecular Weight	244.088g/mol
Monoisotopic Mass	242.989g/mol
Rotatable Bond Count	3
Topological Polar Surface Area	63.3A^2
Undefined Atom Stereocenter Count	0
Undefined Bond Stereocenter Count	0
XLogP3	-1.3

GHS Hazard and Precautionary Statements

Symbol:
Hazard Class
Hazard statements	H302-H315-H319-H335
Packing Group
Precautionary statements	P261-P305+P351+P338
UN Code

Certificate of Analysis

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