2,3-diaminopropanenitrile dihydrochloride

• ChemBase ID: 246512
• Molecular Formular: C3H9Cl2N3
• Molecular Mass: 158.02966
• Monoisotopic Mass: 157.01735266
• SMILES: N#CC(N)CN.Cl.Cl
• Canonical SMILES: NCC(C#N)N.Cl.Cl
• InChI: InChI=1S/C3H7N3.2ClH/c4-1-3(6)2-5;;/h3H,1,4,6H2;2*1H
• InChIKey: PJPKSIVFPNBHKZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,3-diaminopropanenitrile dihydrochloride
• IUPAC Traditional name: 2,3-diaminopropanenitrile dihydrochloride
• Synonyms: 2,3-diaminopropanenitrile dihydrochloride

Database IDs

• MDL Number: MFCD23144311
• PubChem SID: 164302422
• PubChem CID: 71758012

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -3.2461479
• LogD (pH = 7.4): -1.8399769
• Log P: -1.6745542
• Molar Refractivity: 22.6778 cm^3
• Polarizability: 9.153705 Å^3
• Polar Surface Area: 75.83 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 149 - 151°C
• Hydrophobicity(logP): -2.229

Product Information

• Purity: 95%