4-pentylcyclohexane-1-carbohydrazide

• ChemBase ID: 42680
• Molecular Formular: C12H24N2O
• Molecular Mass: 212.33176
• Monoisotopic Mass: 212.1888634
• SMILES: C(=O)(C1CCC(CC1)CCCCC)NN
• Canonical SMILES: CCCCCC1CCC(CC1)C(=O)NN
• InChI: InChI=1S/C12H24N2O/c1-2-3-4-5-10-6-8-11(9-7-10)12(15)14-13/h10-11H,2-9,13H2,1H3,(H,14,15)
• InChIKey: MBWRHUSKMKZTLJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-pentylcyclohexane-1-carbohydrazide
• IUPAC Traditional name: 4-pentylcyclohexane-1-carbohydrazide
• Synonyms: 4-Pentylcyclohexanecarbohydrazide

Database IDs

• CAS Number: 454473-85-9
• MDL Number: MFCD03425827
• PubChem SID: 162047443
• PubChem CID: 2764547

CALCULATED PROPERTIES

• Acid pKa: 13.22995
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 2.8495166
• LogD (pH = 7.4): 2.8519995
• Log P: 2.852032
• Molar Refractivity: 63.1048 cm^3
• Polarizability: 24.737497 Å^3
• Polar Surface Area: 55.12 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 146 - 148 °C; 146-148°C

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%