4-(dimethylamino)butanoic acid

• ChemBase ID: 34812
• Molecular Formular: C6H13NO2
• Molecular Mass: 131.17292
• Monoisotopic Mass: 131.09462866
• SMILES: C(=O)(O)CCCN(C)C
• Canonical SMILES: CN(CCCC(=O)O)C
• InChI: InChI=1S/C6H13NO2/c1-7(2)5-3-4-6(8)9/h3-5H2,1-2H3,(H,8,9)
• InChIKey: OXOWTLDONRGYOT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(dimethylamino)butanoic acid
• IUPAC Traditional name: 4-(dimethylamino)butanoic acid
• Synonyms: 4-(Dimethylamino)butanoic acid hydrochloride

Database IDs

• CAS Number: 69954-66-1
• MDL Number: MFCD00012613
• PubChem SID: 160998119
• PubChem CID: 239820

CALCULATED PROPERTIES

• Acid pKa: 4.6909866
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -2.5868468
• LogD (pH = 7.4): -2.5373144
• Log P: -2.537653
• Molar Refractivity: 35.5271 cm^3
• Polarizability: 13.835553 Å^3
• Polar Surface Area: 40.54 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false