4,5-diaminopentanoic acid hydrochloride

• ChemBase ID: 131788
• Molecular Formular: C5H13ClN2O2
• Molecular Mass: 168.62192
• Monoisotopic Mass: 168.06655535
• SMILES: C(CC(=O)O)C(CN)N.Cl
• Canonical SMILES: NC(CN)CCC(=O)O.Cl
• InChI: InChI=1S/C5H12N2O2.ClH/c6-3-4(7)1-2-5(8)9;/h4H,1-3,6-7H2,(H,8,9);1H
• InChIKey: HKKKBYDKDOFXPJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4,5-diaminopentanoic acid hydrochloride
• IUPAC Traditional name: 4,5-diaminopentanoic acid hydrochloride
• Synonyms: 4,5-Diaminopentanoic acid; 4,5-Diaminovaleric acid; DL-γ-Ornithine dihydrochloride

Database IDs

• CAS Number: 89717-54-4
• MDL Number: MFCD00057633
• PubChem SID: 162226065
• PubChem CID: 54607974

CALCULATED PROPERTIES

• Acid pKa: 4.4876995
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): -5.3024426
• LogD (pH = 7.4): -3.818467
• Log P: -3.6809013
• Molar Refractivity: 33.0778 cm^3
• Polarizability: 13.533871 Å^3
• Polar Surface Area: 89.34 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• German water hazard class: 3
• Storage Temperature: 2-8°C