4,5-diaminopentanoic acid dihydrochloride

• ChemBase ID: 273588
• Molecular Formular: C5H14Cl2N2O2
• Molecular Mass: 205.08286
• Monoisotopic Mass: 204.04323306
• SMILES: C(=O)(CCC(N)CN)O.Cl.Cl
• Canonical SMILES: NCC(CCC(=O)O)N.Cl.Cl
• InChI: InChI=1S/C5H12N2O2.2ClH/c6-3-4(7)1-2-5(8)9;;/h4H,1-3,6-7H2,(H,8,9);2*1H
• InChIKey: ZTPWEUZHVTXNBI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4,5-diaminopentanoic acid dihydrochloride
• IUPAC Traditional name: 4,5-diaminopentanoic acid dihydrochloride
• Synonyms: 4,5-diaminopentanoic acid dihydrochloride

Database IDs

• MDL Number: MFCD00057633
• PubChem SID: 164329498
• PubChem CID: 13214279

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

Physical Property

• Melting Point: 202 - 204°C
• Hydrophobicity(logP): -4.349

Product Information

• Purity: 95%