methyl (2S)-2-aminopropanoate hydrochloride

• ChemBase ID: 815836
• Molecular Formular: C4H10ClNO2
• Molecular Mass: 139.5807
• Monoisotopic Mass: 139.04000625
• SMILES: Cl.N[C@@H](C)C(=O)OC
• Canonical SMILES: COC(=O)[C@@H](N)C.Cl
• InChI: InChI=1S/C4H9NO2.ClH/c1-3(5)4(6)7-2;/h3H,5H2,1-2H3;1H/t3-;/m0./s1
• InChIKey: IYUKFAFDFHZKPI-DFWYDOINSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl (2S)-2-aminopropanoate hydrochloride
• IUPAC Traditional name: D-alanyl ester hydrochloride
• Synonyms: L-ALANINE METHYL ESTER HYDROCHLORIDE

Database IDs

• CAS Number: 2491-20-5

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -2.2518427
• LogD (pH = 7.4): -0.70442027
• Log P: -0.43281725
• Molar Refractivity: 25.2664 cm^3
• Polarizability: 10.418138 Å^3
• Polar Surface Area: 52.32 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%