(1-cyclohexylpyrrolidin-3-yl)methanol

• ChemBase ID: 56228
• Molecular Formular: C11H21NO
• Molecular Mass: 183.29054
• Monoisotopic Mass: 183.1623143
• SMILES: N1(CC(CC1)CO)C1CCCCC1
• Canonical SMILES: OCC1CCN(C1)C1CCCCC1
• InChI: InChI=1S/C11H21NO/c13-9-10-6-7-12(8-10)11-4-2-1-3-5-11/h10-11,13H,1-9H2
• InChIKey: UQWOCKWHWBXITR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1-cyclohexylpyrrolidin-3-yl)methanol
• IUPAC Traditional name: (1-cyclohexylpyrrolidin-3-yl)methanol
• Synonyms: (1-Cyclohexylpyrrolidin-3-yl)methanol; (1-cyclohexyl-3-pyrrolidinyl)methanol

Database IDs

• CAS Number: 100049-71-6
• MDL Number: MFCD10003885
• PubChem SID: 162060991
• PubChem CID: 24275428

CALCULATED PROPERTIES

• Acid pKa: 15.429264
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -2.125635
• LogD (pH = 7.4): -1.6628904
• Log P: 1.3650883
• Molar Refractivity: 54.8448 cm^3
• Polarizability: 21.68083 Å^3
• Polar Surface Area: 23.47 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false