2-(1H-imidazol-1-yl)propanehydrazide dihydrochloride

• ChemBase ID: 55759
• Molecular Formular: C6H12Cl2N4O
• Molecular Mass: 227.09168
• Monoisotopic Mass: 226.03881638
• SMILES: n1(cncc1)C(C)C(=O)NN.Cl.Cl
• Canonical SMILES: NNC(=O)C(n1cncc1)C.Cl.Cl
• InChI: InChI=1S/C6H10N4O.2ClH/c1-5(6(11)9-7)10-3-2-8-4-10;;/h2-5H,7H2,1H3,(H,9,11);2*1H
• InChIKey: ZVEOEGMRODDMRZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(1H-imidazol-1-yl)propanehydrazide dihydrochloride
• IUPAC Traditional name: 2-(imidazol-1-yl)propanehydrazide dihydrochloride
• Synonyms: 2-(1H-Imidazol-1-yl)propanohydrazide dihydrochloride

Database IDs

• MDL Number: MFCD17079084
• PubChem SID: 162060522
• PubChem CID: 47000766

CALCULATED PROPERTIES

• Acid pKa: 12.250859
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -1.5016122
• LogD (pH = 7.4): -1.0344756
• Log P: -0.9782189
• Molar Refractivity: 40.7943 cm^3
• Polarizability: 15.338172 Å^3
• Polar Surface Area: 72.94 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false