N'-[(1E)-2-bromoethylidene]ethoxycarbohydrazide

• ChemBase ID: 44758
• Molecular Formular: C5H9BrN2O2
• Molecular Mass: 209.04116
• Monoisotopic Mass: 207.98473954
• SMILES: C(=O)(N/N=C/CBr)OCC
• Canonical SMILES: CCOC(=O)N/N=C/CBr
• InChI: InChI=1S/C5H9BrN2O2/c1-2-10-5(9)8-7-4-3-6/h4H,2-3H2,1H3,(H,8,9)/b7-4+
• InChIKey: SKENZCBNZGXLMI-QPJJXVBHSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N'-[(1E)-2-bromoethylidene]ethoxycarbohydrazide
• IUPAC Traditional name: N'-[(1E)-2-bromoethylidene]ethoxycarbohydrazide
• Synonyms: Ethyl 2-(2-bromoethylidene)-1-hydrazinecarboxylate

Database IDs

• CAS Number: 62105-91-3
• MDL Number: MFCD11841058
• PubChem SID: 162049521
• PubChem CID: 14248290

CALCULATED PROPERTIES

• Acid pKa: 10.7232275
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 0.740179
• LogD (pH = 7.4): 0.7400055
• Log P: 0.74018836
• Molar Refractivity: 40.7502 cm^3
• Polarizability: 15.588013 Å^3
• Polar Surface Area: 50.69 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 129 (dec) °C; 129°C(dec)

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%