dihydrogen butane-1,4-diamine dichloride

• ChemBase ID: 293784
• Molecular Formular: C4H12Cl2N2--
• Molecular Mass: 159.05748
• Monoisotopic Mass: 158.03775375
• SMILES: C(CCN)CN.[Cl-].[Cl-]
• Canonical SMILES: NCCCCN.[Cl-].[Cl-]
• InChI: InChI=1S/C4H12N2.2ClH/c5-3-1-2-4-6;;/h1-6H2;2*1H/p-2
• InChIKey: XXWCODXIQWIHQN-UHFFFAOYSA-L

NAMES AND DATABASE IDS

Names

• IUPAC name: dihydrogen butane-1,4-diamine dichloride
• IUPAC Traditional name: dihydrogen putrescine dichloride
• Synonyms: 1,4-Diaminobutane dihydrochloride

Database IDs

• CAS Number: 333-93-7
• MDL Number: MFCD00012526
• PubChem SID: 180679315
• PubChem CID: 73994950

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): -6.8927712
• LogD (pH = 7.4): -6.0462546
• Log P: -0.84512025
• Molar Refractivity: 27.3786 cm^3
• Polarizability: 11.1656475 Å^3
• Polar Surface Area: 52.04 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%