2-(1H-imidazol-1-ylmethyl)cycloheptan-1-one

• ChemBase ID: 37543
• Molecular Formular: C11H16N2O
• Molecular Mass: 192.25754
• Monoisotopic Mass: 192.12626314
• SMILES: c1nccn1CC1CCCCCC1=O
• Canonical SMILES: O=C1CCCCCC1Cn1ccnc1
• InChI: InChI=1S/C11H16N2O/c14-11-5-3-1-2-4-10(11)8-13-7-6-12-9-13/h6-7,9-10H,1-5,8H2
• InChIKey: WYLQXPPYMXYHKB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(1H-imidazol-1-ylmethyl)cycloheptan-1-one
• IUPAC Traditional name: 2-(imidazol-1-ylmethyl)cycloheptan-1-one
• Synonyms: 2-(1H-Imidazol-1-ylmethyl)cycloheptanone

Database IDs

• CAS Number: 1142202-13-8
• MDL Number: MFCD12028202
• PubChem SID: 161000850
• PubChem CID: 25220565

CALCULATED PROPERTIES

• Acid pKa: 19.510693
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.2597619
• LogD (pH = 7.4): 1.724026
• Log P: 1.792007
• Molar Refractivity: 54.8458 cm^3
• Polarizability: 21.216343 Å^3
• Polar Surface Area: 34.89 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false