(1R,2S)-3-methylcyclopropane-1,2-dicarbohydrazide

• ChemBase ID: 74169
• Molecular Formular: C6H12N4O2
• Molecular Mass: 172.18508
• Monoisotopic Mass: 172.09602564
• SMILES: O=C([C@@H]1[C@@H](C1C)C(=O)NN)NN
• Canonical SMILES: NNC(=O)[C@@H]1[C@@H](C1C)C(=O)NN
• InChI: InChI=1S/C6H12N4O2/c1-2-3(5(11)9-7)4(2)6(12)10-8/h2-4H,7-8H2,1H3,(H,9,11)(H,10,12)/t2?,3-,4+
• InChIKey: PXPOBFBMSHYEPH-FFJXCCJNSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1R,2S)-3-methylcyclopropane-1,2-dicarbohydrazide
• IUPAC Traditional name: (1R,2S)-3-methylcyclopropane-1,2-dicarbohydrazide
• Synonyms: 1-Methyl-2,3-trans-cyclopropanedicarbohydrazide

Database IDs

• MDL Number: MFCD00830247
• PubChem SID: 162039088
• PubChem CID: 6976368

CALCULATED PROPERTIES

• Acid pKa: 12.391192
• H Acceptors: 4
• H Donor: 4
• LogD (pH = 5.5): -2.1431372
• LogD (pH = 7.4): -2.1406581
• Log P: -2.1406224
• Molar Refractivity: 43.444 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: 242-245°C

Safety Information

• Storage Warning: Irritant