1-methylcyclopropane-1,2-dicarbohydrazide hydrate

• ChemBase ID: 74170
• Molecular Formular: C6H14N4O3
• Molecular Mass: 190.20036
• Monoisotopic Mass: 190.10659033
• SMILES: O=C(C1C(C1)(C(=O)NN)C)NN.O
• Canonical SMILES: NNC(=O)C1CC1(C)C(=O)NN.O
• InChI: InChI=1S/C6H12N4O2.H2O/c1-6(5(12)10-8)2-3(6)4(11)9-7;/h3H,2,7-8H2,1H3,(H,9,11)(H,10,12);1H2
• InChIKey: QTRZFAQZCVQCTK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-methylcyclopropane-1,2-dicarbohydrazide hydrate
• IUPAC Traditional name: 1-methylcyclopropane-1,2-dicarbohydrazide hydrate
• Synonyms: 1-Methylcyclopropyl-1,2-dicarbohydrazide hydrate

Database IDs

• MDL Number: MFCD00829466
• PubChem SID: 162039089
• PubChem CID: 2736859

CALCULATED PROPERTIES

• Acid pKa: 12.371977
• H Acceptors: 4
• H Donor: 4
• LogD (pH = 5.5): -1.8741257
• LogD (pH = 7.4): -1.871663
• Log P: -1.8716273
• Molar Refractivity: 43.3964 cm^3
• Polarizability: 16.417505 Å^3
• Polar Surface Area: 110.24 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 128-130°C

Safety Information

• Storage Warning: Irritant