2-(methylamino)propanoic acid

• ChemBase ID: 104321
• Molecular Formular: C4H9NO2
• Molecular Mass: 103.11976
• Monoisotopic Mass: 103.06332853
• SMILES: CNC(C)C(=O)O
• Canonical SMILES: CC(C(=O)O)NC
• InChI: InChI=1S/C4H9NO2/c1-3(5-2)4(6)7/h3,5H,1-2H3,(H,6,7)
• InChIKey: GDFAOVXKHJXLEI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(methylamino)propanoic acid
• IUPAC Traditional name: 2-(methylamino)propanoic acid
• Synonyms: N-Methyl-DL-alanine; N-METHYL-DL-ALANINE; 2-(methylamino)propanoic acid

Database IDs

• CAS Number: 600-21-5
• MDL Number: MFCD00063136
• PubChem SID: 24896557; 162091445
• PubChem CID: 4377

CALCULATED PROPERTIES

• Acid pKa: 2.1621037
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -2.6176062
• LogD (pH = 7.4): -2.6178064
• Log P: -2.617503
• Molar Refractivity: 25.2719 cm^3
• Polarizability: 10.177998 Å^3
• Polar Surface Area: 49.33 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 268 - 270°C
• Hydrophobicity(logP): -2.368

Safety Information

• Storage Condition: 2-8°C
• German water hazard class: 3
• Personal Protective Equipment: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter

Product Information

• Purity: 95%

DETAILS

MP Biomedicals - 02155461

Crystalline