methyl 2-amino-3-chloropropanoate hydrochloride

• ChemBase ID: 164031
• Molecular Formular: C4H9Cl2NO2
• Molecular Mass: 174.02576
• Monoisotopic Mass: 173.00103389
• SMILES: ClCC(N)C(=O)OC.Cl
• Canonical SMILES: COC(=O)C(CCl)N.Cl
• InChI: InChI=1S/C4H8ClNO2.ClH/c1-8-4(7)3(6)2-5;/h3H,2,6H2,1H3;1H
• InChIKey: POPBCSXDEXRDSX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 2-amino-3-chloropropanoate hydrochloride
• IUPAC Traditional name: methyl 2-amino-3-chloropropanoate hydrochloride
• Synonyms: NSC 170313; NSC 77696; D,L-β-Chloroalanine Methyl Ester Hydrochloride; Methyl 2-aMino-3-chloropropanoate hydrochloride

Database IDs

• CAS Number: 33646-31-0
• PubChem SID: 162258166
• PubChem CID: 13050341

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -1.1049975
• LogD (pH = 7.4): -0.16985063
• Log P: -0.12513536
• Molar Refractivity: 29.8611 cm^3
• Polarizability: 12.323856 Å^3
• Polar Surface Area: 52.32 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Dichloromethane; Ethyl Acetate; Methanol
• Apperance: White Solid
• Melting Point: 124-126°C

Safety Information

• Storage Condition: -20°C Freezer

Product Information

• Purity: 97%