2-chloro-N'-[(2E)-1,7,7-trimethylbicyclo[2.2.1]heptan-2-ylidene]acetohydrazide

• ChemBase ID: 231405
• Molecular Formular: C12H19ClN2O
• Molecular Mass: 242.74506
• Monoisotopic Mass: 242.11859092
• SMILES: C12(C(C(C/C/1=N\NC(=O)CCl)CC2)(C)C)C
• Canonical SMILES: ClCC(=O)N/N=C/1\CC2C(C1(C)CC2)(C)C
• InChI: InChI=1S/C12H19ClN2O/c1-11(2)8-4-5-12(11,3)9(6-8)14-15-10(16)7-13/h8H,4-7H2,1-3H3,(H,15,16)/b14-9+
• InChIKey: OBYXIOFDPWYYST-NTEUORMPSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-chloro-N'-[(2E)-1,7,7-trimethylbicyclo[2.2.1]heptan-2-ylidene]acetohydrazide
• IUPAC Traditional name: 2-chloro-N'-[(2E)-1,7,7-trimethylbicyclo[2.2.1]heptan-2-ylidene]acetohydrazide
• Synonyms: Chloro-acetic acid (1,7,7-trimethyl-bicyclo[2.2.1]hept-2-ylidene)-hydrazide

Database IDs

• CAS Number: 29118-71-6
• MDL Number: MFCD08273536
• PubChem SID: 164287315
• PubChem CID: 9568625

CALCULATED PROPERTIES

• Acid pKa: 11.714904
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.5135078
• LogD (pH = 7.4): 2.5135224
• Log P: 2.5135415
• Molar Refractivity: 64.1682 cm^3
• Polarizability: 25.154186 Å^3
• Polar Surface Area: 41.46 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 185 - 187°C
• Hydrophobicity(logP): 2.797

Product Information

• Purity: 95%