2-(aminomethyl)pentanoic acid

• ChemBase ID: 272416
• Molecular Formular: C6H13NO2
• Molecular Mass: 131.17292
• Monoisotopic Mass: 131.09462866
• SMILES: C(=O)(C(CN)CCC)O
• Canonical SMILES: CCCC(C(=O)O)CN
• InChI: InChI=1S/C6H13NO2/c1-2-3-5(4-7)6(8)9/h5H,2-4,7H2,1H3,(H,8,9)
• InChIKey: SPVZHUGRMDRKAC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(aminomethyl)pentanoic acid
• IUPAC Traditional name: 2-(aminomethyl)pentanoic acid
• Synonyms: 2-(aminomethyl)pentanoic acid

Database IDs

• MDL Number: MFCD06227453
• PubChem SID: 164328326
• PubChem CID: 50987862

CALCULATED PROPERTIES

• Acid pKa: 4.343191
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -1.7649128
• LogD (pH = 7.4): -1.7415634
• Log P: -1.7417413
• Molar Refractivity: 34.4793 cm^3
• Polarizability: 13.835553 Å^3
• Polar Surface Area: 63.32 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 219 - 221°C
• Hydrophobicity(logP): -1.776

Product Information

• Purity: 95%