5-aminopentanoic acid hydrate

• ChemBase ID: 82211
• Molecular Formular: C5H13NO3
• Molecular Mass: 135.16162
• Monoisotopic Mass: 135.08954328
• SMILES: O=C(O)CCCCN.O
• Canonical SMILES: NCCCCC(=O)O.O
• InChI: InChI=1S/C5H11NO2.H2O/c6-4-2-1-3-5(7)8;/h1-4,6H2,(H,7,8);1H2
• InChIKey: FMBIXMUKZJOMOR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-aminopentanoic acid hydrate
• IUPAC Traditional name: 5-aminovaleric acid hydrate
• Synonyms: 5-aminopentanoic acid hydrate

Database IDs

• MDL Number: MFCD01570290
• PubChem SID: 162069330
• PubChem CID: 2778232

CALCULATED PROPERTIES

• Acid pKa: 4.6510544
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -2.4868147
• LogD (pH = 7.4): -2.4408798
• Log P: -2.441462
• Molar Refractivity: 30.0588 cm^3
• Polarizability: 12.004493 Å^3
• Polar Surface Area: 63.32 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true