3-[ethyl(methyl)amino]propanoic acid

• ChemBase ID: 308158
• Molecular Formular: C6H13NO2
• Molecular Mass: 131.17292
• Monoisotopic Mass: 131.09462866
• SMILES: C(=O)(CCN(CC)C)O
• Canonical SMILES: CN(CC)CCC(=O)O
• InChI: InChI=1S/C6H13NO2/c1-3-7(2)5-4-6(8)9/h3-5H2,1-2H3,(H,8,9)
• InChIKey: LKLDBSCPCALXOE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[ethyl(methyl)amino]propanoic acid
• IUPAC Traditional name: 3-[ethyl(methyl)amino]propanoic acid
• Synonyms: N-ethyl-N-methyl-beta-alanine

Database IDs

• CAS Number: 1095030-20-8
• MDL Number: MFCD09971277

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -2.4780228
• LogD (pH = 7.4): -2.4684916
• Log P: -2.4676201
• Molar Refractivity: 35.5207 cm^3
• Polarizability: 13.835553 Å^3
• Polar Surface Area: 40.54 Å^2