3-aminopentanoic acid

• ChemBase ID: 293711
• Molecular Formular: C5H11NO2
• Molecular Mass: 117.14634
• Monoisotopic Mass: 117.0789786
• SMILES: CCC(N)CC(=O)O
• Canonical SMILES: CCC(CC(=O)O)N
• InChI: InChI=1S/C5H11NO2/c1-2-4(6)3-5(7)8/h4H,2-3,6H2,1H3,(H,7,8)
• InChIKey: QFRURJKLPJVRQY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-aminopentanoic acid
• IUPAC Traditional name: 3-aminopentanoic acid
• Synonyms: 3-Aminopentanoic acid

Database IDs

• CAS Number: 18664-78-3
• PubChem SID: 180679242
• PubChem CID: 14731978

CALCULATED PROPERTIES

• Acid pKa: 4.315349
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -2.256571
• LogD (pH = 7.4): -2.2344391
• Log P: -2.2347147
• Molar Refractivity: 29.6456 cm^3
• Polarizability: 12.004493 Å^3
• Polar Surface Area: 63.32 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%; 98%