butane-1,2-diamine dihydrochloride

• ChemBase ID: 270408
• Molecular Formular: C4H14Cl2N2
• Molecular Mass: 161.07336
• Monoisotopic Mass: 160.05340382
• SMILES: Cl.Cl.NC(CN)CC
• Canonical SMILES: CCC(CN)N.Cl.Cl
• InChI: InChI=1S/C4H12N2.2ClH/c1-2-4(6)3-5;;/h4H,2-3,5-6H2,1H3;2*1H
• InChIKey: XMZZFULPOWQYQU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: butane-1,2-diamine dihydrochloride
• IUPAC Traditional name: butane-1,2-diamine dihydrochloride
• Synonyms: butane-1,2-diamine dihydrochloride

Database IDs

• MDL Number: MFCD17480383
• PubChem SID: 164326318
• PubChem CID: 50988329

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): -5.144161
• LogD (pH = 7.4): -3.0274522
• Log P: -0.48334524
• Molar Refractivity: 26.8114 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: 179 - 181°C
• Hydrophobicity(logP): -1.184

Product Information

• Purity: 95%