2-acetamidopropanoic acid

• ChemBase ID: 102067
• Molecular Formular: C5H9NO3
• Molecular Mass: 131.12986
• Monoisotopic Mass: 131.05824315
• SMILES: CC(NC(=O)C)C(=O)O
• Canonical SMILES: CC(=O)NC(C(=O)O)C
• InChI: InChI=1S/C5H9NO3/c1-3(5(8)9)6-4(2)7/h3H,1-2H3,(H,6,7)(H,8,9)
• InChIKey: KTHDTJVBEPMMGL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-acetamidopropanoic acid
• IUPAC Traditional name: 2-acetamidopropanoic acid; 2-acetamidopropionic acid
• Synonyms: 2-acetamidopropanoic acid; Ac-DL-Ala-OH; N-ACETYL-DL-ALANINE; N-Acetyl-DL-alanine; N-乙酰-DL-丙氨酸

Database IDs

• CAS Number: 1115-69-1
• EC Number: 214-229-0
• MDL Number: MFCD00037238
• Beilstein Number: 774333
• PubChem SID: 162089069
• PubChem CID: 7345

CALCULATED PROPERTIES

• Acid pKa: 3.8892276
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -2.3759453
• LogD (pH = 7.4): -3.9789882
• Log P: -0.7598647
• Molar Refractivity: 29.9411 cm^3
• Polarizability: 11.793255 Å^3
• Polar Surface Area: 66.4 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 135-139°C; 135-145°C

Safety Information

• Storage Condition: 0°C
• German water hazard class: 3
• TSCA Listed: 否
• Personal Protective Equipment: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter

Product Information

• Purity: 97+%; 98%

DETAILS

MP Biomedicals - 05204465

MP Biomedicals Rare Chemical collection

MP Biomedicals - 02100048

Crystalline