methyl (2S)-2-amino-3-hydroxypropanoate hydrochloride

• ChemBase ID: 796538
• Molecular Formular: C4H10ClNO3
• Molecular Mass: 155.5801
• Monoisotopic Mass: 155.03492087
• SMILES: Cl.N[C@@H](CO)C(=O)OC
• Canonical SMILES: COC(=O)[C@H](CO)N.Cl
• InChI: InChI=1S/C4H9NO3.ClH/c1-8-4(7)3(5)2-6;/h3,6H,2,5H2,1H3;1H/t3-;/m0./s1
• InChIKey: NDBQJIBNNUJNHA-DFWYDOINSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl (2S)-2-amino-3-hydroxypropanoate hydrochloride
• IUPAC Traditional name: methyl (2S)-2-amino-3-hydroxypropanoate hydrochloride
• Synonyms: L-Serine Methyl ester hydrochloride

Database IDs

• CAS Number: 5680-80-8

CALCULATED PROPERTIES

• Acid pKa: 14.880805
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -2.8088803
• LogD (pH = 7.4): -1.5804076
• Log P: -1.4797273
• Molar Refractivity: 26.8101 cm^3
• Polarizability: 11.100558 Å^3
• Polar Surface Area: 72.55 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 97%