3,4-diaminobutan-2-ol dihydrochloride

• ChemBase ID: 277928
• Molecular Formular: C4H14Cl2N2O
• Molecular Mass: 177.07276
• Monoisotopic Mass: 176.04831844
• SMILES: C(C(O)C)(N)CN.Cl.Cl
• Canonical SMILES: NCC(C(O)C)N.Cl.Cl
• InChI: InChI=1S/C4H12N2O.2ClH/c1-3(7)4(6)2-5;;/h3-4,7H,2,5-6H2,1H3;2*1H
• InChIKey: FUGRCWFDGPXTFA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3,4-diaminobutan-2-ol dihydrochloride
• IUPAC Traditional name: 3,4-diaminobutan-2-ol dihydrochloride
• Synonyms: 3,4-diaminobutan-2-ol dihydrochloride

Database IDs

• MDL Number: MFCD19982458
• PubChem SID: 164333838
• PubChem CID: 53613686

CALCULATED PROPERTIES

• Acid pKa: 14.887951
• H Acceptors: 3
• H Donor: 3
• LogD (pH = 5.5): -5.823122
• LogD (pH = 7.4): -3.6426322
• Log P: -1.6362026
• Molar Refractivity: 28.2499 cm^3
• Polarizability: 11.770213 Å^3
• Polar Surface Area: 72.27 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 165 - 167°C
• Hydrophobicity(logP): -1.928

Product Information

• Purity: 95%