N'-[(1Z)-1-amino-2-chloroethylidene]methoxycarbohydrazide

• ChemBase ID: 172817
• Molecular Formular: C4H8ClN3O2
• Molecular Mass: 165.57822
• Monoisotopic Mass: 165.03050419
• SMILES: N/C(=N\NC(=O)OC)/CCl
• Canonical SMILES: COC(=O)N/N=C(/CCl)\N
• InChI: InChI=1S/C4H8ClN3O2/c1-10-4(9)8-7-3(6)2-5/h2H2,1H3,(H2,6,7)(H,8,9)
• InChIKey: JAIGTTPBXVVFPN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N'-[(1Z)-1-amino-2-chloroethylidene]methoxycarbohydrazide
• IUPAC Traditional name: N'-[(1Z)-1-amino-2-chloroethylidene]methoxycarbohydrazide
• Synonyms: 2-(2-Chloro-1-iminoethyl)hydrazinecarboxylic Acid Methyl Ester; N-Methylcarbonyl-2-chloroacetamidrazone

Database IDs

• CAS Number: 155742-64-6
• PubChem SID: 164228727
• PubChem CID: 11435142

CALCULATED PROPERTIES

• Acid pKa: 8.963134
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -0.39352426
• LogD (pH = 7.4): -0.4036421
• Log P: -0.39327458
• Molar Refractivity: 35.8878 cm^3
• Polarizability: 13.91377 Å^3
• Polar Surface Area: 76.71 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Dichloromethane; Methanol
• Apperance: White Solid