3-(propylamino)propanoic acid

• ChemBase ID: 279672
• Molecular Formular: C6H13NO2
• Molecular Mass: 131.17292
• Monoisotopic Mass: 131.09462866
• SMILES: C(=O)(CCNCCC)O
• Canonical SMILES: CCCNCCC(=O)O
• InChI: InChI=1S/C6H13NO2/c1-2-4-7-5-3-6(8)9/h7H,2-5H2,1H3,(H,8,9)
• InChIKey: IRIOFUVLMGOLFE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(propylamino)propanoic acid
• IUPAC Traditional name: 3-(propylamino)propanoic acid
• Synonyms: 3-(propylamino)propanoic acid

Database IDs

• MDL Number: MFCD06208117
• PubChem SID: 164335582
• PubChem CID: 13859969

CALCULATED PROPERTIES

• Acid pKa: 4.122955
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -2.0846136
• LogD (pH = 7.4): -2.0703394
• Log P: -2.0704372
• Molar Refractivity: 34.75 cm^3
• Polarizability: 13.835553 Å^3
• Polar Surface Area: 49.33 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): -1.781

Product Information

• Purity: 95%