3-(methylamino)propanoic acid hydrochloride

• ChemBase ID: 55341
• Molecular Formular: C4H10ClNO2
• Molecular Mass: 139.5807
• Monoisotopic Mass: 139.04000625
• SMILES: C(=O)(CCNC)O.Cl
• Canonical SMILES: CNCCC(=O)O.Cl
• InChI: InChI=1S/C4H9NO2.ClH/c1-5-3-2-4(6)7;/h5H,2-3H2,1H3,(H,6,7);1H
• InChIKey: NMVZBHCSFYRWFC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(methylamino)propanoic acid hydrochloride
• IUPAC Traditional name: β-alanine, N-methyl- hydrochloride
• Synonyms: 3-(methylamino)propanoic acid hydrochloride; N-Methyl-beta-alanine hydrochloride

Database IDs

• CAS Number: 2679-14-3
• MDL Number: MFCD03428444; MFCD03490507
• PubChem SID: 162060104
• PubChem CID: 45791941

CALCULATED PROPERTIES

• Acid pKa: 3.946512
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -2.9590614
• LogD (pH = 7.4): -2.9497988
• Log P: -2.949666
• Molar Refractivity: 25.4774 cm^3
• Polarizability: 10.177998 Å^3
• Polar Surface Area: 49.33 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 99 - 101°C
• Hydrophobicity(logP): -2.839

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%