methyl (2S)-2-amino-3-chloropropanoate

• ChemBase ID: 125054
• Molecular Formular: C4H8ClNO2
• Molecular Mass: 137.56482
• Monoisotopic Mass: 137.02435618
• SMILES: COC(=O)[C@@H](CCl)N
• Canonical SMILES: COC(=O)[C@@H](CCl)N
• InChI: InChI=1S/C4H8ClNO2/c1-8-4(7)3(6)2-5/h3H,2,6H2,1H3/t3-/m1/s1
• InChIKey: KHUDJGGFFNDILT-GSVOUGTGSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl (2S)-2-amino-3-chloropropanoate
• IUPAC Traditional name: methyl (2S)-2-amino-3-chloropropanoate
• Synonyms: (S)-methyl 2-amino-3-chloropropanoate; S-3-氯丝氨酸甲酯

Database IDs

• PubChem SID: 162219404
• PubChem CID: 6994149

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

• Apperance: 浅褐色液体
• Optical Rotation: -6°±1°(C=1, H₂O)

Product Information

• Purity: 98%