methyl (2R)-2-amino-3-chloropropanoate hydrochloride

• ChemBase ID: 125059
• Molecular Formular: C4H9Cl2NO2
• Molecular Mass: 174.02576
• Monoisotopic Mass: 173.00103389
• SMILES: COC(=O)[C@H](CCl)N.Cl
• Canonical SMILES: COC(=O)[C@H](CCl)N.Cl
• InChI: InChI=1S/C4H8ClNO2.ClH/c1-8-4(7)3(6)2-5;/h3H,2,6H2,1H3;1H/t3-;/m0./s1
• InChIKey: POPBCSXDEXRDSX-DFWYDOINSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl (2R)-2-amino-3-chloropropanoate hydrochloride
• IUPAC Traditional name: methyl (2R)-2-amino-3-chloropropanoate hydrochloride
• Synonyms: 3-Chloro-L-alanine Hydrochloride; NSC 117383; L-β-Chloroalanine Methyl Ester Hydrochloride; (R)-methyl 2-amino-3-chloropropanoate hydrochloride; R-3-氯丝氨酸甲酯盐酸盐

Database IDs

• CAS Number: 17136-54-8; 112346-82-4
• PubChem SID: 162219409
• PubChem CID: 17750875

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: 155-157°C