butane-1,3-diamine dihydrochloride

• ChemBase ID: 278188
• Molecular Formular: C4H14Cl2N2
• Molecular Mass: 161.07336
• Monoisotopic Mass: 160.05340382
• SMILES: Cl.Cl.NC(CCN)C
• Canonical SMILES: NCCC(N)C.Cl.Cl
• InChI: InChI=1S/C4H12N2.2ClH/c1-4(6)2-3-5;;/h4H,2-3,5-6H2,1H3;2*1H
• InChIKey: YPHAAVOFLUOLRC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: butane-1,3-diamine dihydrochloride
• IUPAC Traditional name: 1,3-butanediamine dihydrochloride
• Synonyms: butane-1,3-diamine dihydrochloride

Database IDs

• MDL Number: MFCD19982527
• PubChem SID: 164334098
• PubChem CID: 13380515

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): -6.8258486
• LogD (pH = 7.4): -5.168807
• Log P: -0.9459079
• Molar Refractivity: 27.1528 cm^3
• Polarizability: 11.1656475 Å^3
• Polar Surface Area: 52.04 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 159 - 161°C
• Hydrophobicity(logP): -1.184

Product Information

• Purity: 95%