3-hydroxy-2-(methylamino)propanoic acid hydrochloride

• ChemBase ID: 69490
• Molecular Formular: C4H10ClNO3
• Molecular Mass: 155.5801
• Monoisotopic Mass: 155.03492087
• SMILES: C(=O)(C(NC)CO)O.Cl
• Canonical SMILES: CNC(C(=O)O)CO.Cl
• InChI: InChI=1S/C4H9NO3.ClH/c1-5-3(2-6)4(7)8;/h3,5-6H,2H2,1H3,(H,7,8);1H
• InChIKey: ZLTMGTWVKIIMRC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-hydroxy-2-(methylamino)propanoic acid hydrochloride
• IUPAC Traditional name: 3-hydroxy-2-(methylamino)propanoic acid hydrochloride
• Synonyms: Methyl-DL-serine hydrochloride

Database IDs

• CAS Number: 5619-04-5
• PubChem SID: 162035216
• PubChem CID: 44181880

CALCULATED PROPERTIES

• Acid pKa: 1.7578363
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): -3.6643322
• LogD (pH = 7.4): -3.6657603
• Log P: -3.6643286
• Molar Refractivity: 26.8156 cm^3
• Polarizability: 10.868561 Å^3
• Polar Surface Area: 69.56 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95+%