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1449131-17-2 | Benzeneacetic acid, 4-chloro-α-[[(1-methylethyl)amino]methyl]-, hydrochloride (1:1), (αS)-
CAS No: 1449131-17-2 Catalog No: AG001KCD MDL No:MFCD23097073
Product Description
Catalog Number:
AG001KCD
Chemical Name:
Benzeneacetic acid, 4-chloro-α-[[(1-methylethyl)amino]methyl]-, hydrochloride (1:1), (αS)-
CAS Number:
1449131-17-2
Molecular Formula:
C12H17Cl2NO2
Molecular Weight:
278.1749
MDL Number:
MFCD23097073
IUPAC Name:
(2S)-2-(4-chlorophenyl)-3-(propan-2-ylamino)propanoic acid;hydrochloride
InChI:
InChI=1S/C12H16ClNO2.ClH/c1-8(2)14-7-11(12(15)16)9-3-5-10(13)6-4-9;/h3-6,8,11,14H,7H2,1-2H3,(H,15,16);1H/t11-;/m1./s1
InChI Key:
OIAUGYAYLIUNEB-RFVHGSKJSA-N
SMILES:
CC(NC[C@H](c1ccc(cc1)Cl)C(=O)O)C.Cl
Properties
Complexity:
225
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
2
Defined Atom Stereocenter Count:
1
Defined Bond Stereocenter Count:
0
Exact Mass:
277.064g/mol
Formal Charge:
0
Heavy Atom Count:
17
Hydrogen Bond Acceptor Count:
3
Hydrogen Bond Donor Count:
3
Isotope Atom Count:
0
Molecular Weight:
278.173g/mol
Monoisotopic Mass:
277.064g/mol
Rotatable Bond Count:
5
Topological Polar Surface Area:
49.3A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
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