adamantane-1-carbohydrazide

• ChemBase ID: 55910
• Molecular Formular: C11H18N2O
• Molecular Mass: 194.27342
• Monoisotopic Mass: 194.14191321
• SMILES: C12(C(=O)NN)CC3CC(C2)CC(C1)C3
• Canonical SMILES: NNC(=O)C12CC3CC(C2)CC(C1)C3
• InChI: InChI=1S/C11H18N2O/c12-13-10(14)11-4-7-1-8(5-11)3-9(2-7)6-11/h7-9H,1-6,12H2,(H,13,14)
• InChIKey: FJXQVRADKYKERU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: adamantane-1-carbohydrazide
• IUPAC Traditional name: adamantane-1-carbohydrazide
• Synonyms: Adamantane-1-carbohydrazide; Adamantane-1-carboxylic acid hydrazide

Database IDs

• CAS Number: 17846-15-0
• MDL Number: MFCD00154679
• PubChem SID: 162060673
• PubChem CID: 337203

CALCULATED PROPERTIES

• Acid pKa: 13.050891
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 1.2738806
• LogD (pH = 7.4): 1.2763258
• Log P: 1.276358
• Molar Refractivity: 54.6946 cm^3
• Polarizability: 21.439808 Å^3
• Polar Surface Area: 55.12 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 137 - 139°C
• Partition Coefficient: 0.892
• Hydrophobicity(logP): 1.035

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%; 95+%; 97%