3-(ethylamino)butanoic acid

• ChemBase ID: 268572
• Molecular Formular: C6H13NO2
• Molecular Mass: 131.17292
• Monoisotopic Mass: 131.09462866
• SMILES: C(=O)(CC(NCC)C)O
• Canonical SMILES: CC(NCC)CC(=O)O
• InChI: InChI=1S/C6H13NO2/c1-3-7-5(2)4-6(8)9/h5,7H,3-4H2,1-2H3,(H,8,9)
• InChIKey: NKDCZZABOMHICR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(ethylamino)butanoic acid
• IUPAC Traditional name: 3-(ethylamino)butanoic acid
• Synonyms: 3-(ethylamino)butanoic acid

Database IDs

• MDL Number: MFCD12131691
• PubChem SID: 164324482
• PubChem CID: 20591962

CALCULATED PROPERTIES

• Acid pKa: 4.115239
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -2.190277
• LogD (pH = 7.4): -2.1763024
• Log P: -2.1763654
• Molar Refractivity: 34.6448 cm^3
• Polarizability: 13.835553 Å^3
• Polar Surface Area: 49.33 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): -2.001

Product Information

• Purity: 95%