2-(dimethylamino)butanoic acid

• ChemBase ID: 33537
• Molecular Formular: C6H13NO2
• Molecular Mass: 131.17292
• Monoisotopic Mass: 131.09462866
• SMILES: C(=O)(C(N(C)C)CC)O
• Canonical SMILES: CCC(C(=O)O)N(C)C
• InChI: InChI=1S/C6H13NO2/c1-4-5(6(8)9)7(2)3/h5H,4H2,1-3H3,(H,8,9)
• InChIKey: UNIKQYIJSJGRRS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(dimethylamino)butanoic acid
• IUPAC Traditional name: 2-(dimethylamino)butanoic acid
• Synonyms: 2-(Dimethylamino)butanoic acid

Database IDs

• CAS Number: 170941-86-3
• MDL Number: MFCD10686586
• PubChem SID: 160996844
• PubChem CID: 18763804

CALCULATED PROPERTIES

• Acid pKa: 2.04912
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -1.9707175
• LogD (pH = 7.4): -1.9711655
• Log P: -1.970646
• Molar Refractivity: 35.0906 cm^3
• Polarizability: 13.835553 Å^3
• Polar Surface Area: 40.54 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false