methyl 3-amino-3-(4-chlorophenyl)propanoate hydrochloride

• ChemBase ID: 61655
• Molecular Formular: C10H13Cl2NO2
• Molecular Mass: 250.12172
• Monoisotopic Mass: 249.03233402
• SMILES: C(C(=O)OC)C(c1ccc(cc1)Cl)N.Cl
• Canonical SMILES: COC(=O)CC(c1ccc(cc1)Cl)N.Cl
• InChI: InChI=1S/C10H12ClNO2.ClH/c1-14-10(13)6-9(12)7-2-4-8(11)5-3-7;/h2-5,9H,6,12H2,1H3;1H
• InChIKey: CKHLTQXMMBPPQU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 3-amino-3-(4-chlorophenyl)propanoate hydrochloride
• IUPAC Traditional name: methyl 3-amino-3-(4-chlorophenyl)propanoate hydrochloride
• Synonyms: Methyl 3-amino-3-(4-chlorophenyl)propanoate hydrochloride

Database IDs

• CAS Number: 124082-19-5
• MDL Number: MFCD06740367
• PubChem SID: 162027396
• PubChem CID: 42614493

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -1.2148393
• LogD (pH = 7.4): 0.23523802
• Log P: 1.6237161
• Molar Refractivity: 54.5595 cm^3
• Polarizability: 21.858793 Å^3
• Polar Surface Area: 52.32 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 127 - 129 °C; 127-129°C

Safety Information

• Storage Condition: Store under N2, Hygroscopic
• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%