3-(dimethylamino)propanoic acid

• ChemBase ID: 24648
• Molecular Formular: C5H11NO2
• Molecular Mass: 117.14634
• Monoisotopic Mass: 117.0789786
• SMILES: C(=O)(CCN(C)C)O
• Canonical SMILES: CN(CCC(=O)O)C
• InChI: InChI=1S/C5H11NO2/c1-6(2)4-3-5(7)8/h3-4H2,1-2H3,(H,7,8)
• InChIKey: JMOXSQYGVIXBBZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(dimethylamino)propanoic acid
• IUPAC Traditional name: 3-(dimethylamino)propanoic acid
• Synonyms: 3-(Dimethylamino)propanoic acid

Database IDs

• CAS Number: 6300-04-5
• MDL Number: MFCD00482234
• PubChem SID: 160987955
• PubChem CID: 239828

CALCULATED PROPERTIES

• Acid pKa: 3.9353828
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -2.8316588
• LogD (pH = 7.4): -2.8254924
• Log P: -2.823611
• Molar Refractivity: 30.7721 cm^3
• Polarizability: 12.004493 Å^3
• Polar Surface Area: 40.54 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 130 - 132°C
• Hydrophobicity(logP): -2.246

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%; 97%