[(1r,4r)-4-(prop-2-yn-1-yl)cyclohexyl]methanol

• ChemBase ID: 177069
• Molecular Formular: C10H16O
• Molecular Mass: 152.23344
• Monoisotopic Mass: 152.12011513
• SMILES: C1[C@@H](CC[C@H](C1)CC#C)CO
• Canonical SMILES: OC[C@@H]1CC[C@H](CC1)CC#C
• InChI: InChI=1S/C10H16O/c1-2-3-9-4-6-10(8-11)7-5-9/h1,9-11H,3-8H2/t9-,10-
• InChIKey: AUOSNWRMEZTDNZ-MGCOHNPYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [(1r,4r)-4-(prop-2-yn-1-yl)cyclohexyl]methanol
• IUPAC Traditional name: [(1r,4r)-4-(prop-2-yn-1-yl)cyclohexyl]methanol
• Synonyms: trans-4-(2-Propyn-1-yl)-cyclohexanemethanol; trans-4-(2-Propynyl)-cyclohexanemethanol

Database IDs

• CAS Number: 250682-79-2
• PubChem SID: 164232979
• PubChem CID: 10796940

CALCULATED PROPERTIES

• LogD (pH = 7.4): 1.9647079
• Log P: 1.9647079
• Molar Refractivity: 46.2185 cm^3
• Polarizability: 17.944082 Å^3
• Polar Surface Area: 20.23 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true
• Acid pKa: 17.643053
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 1.9647079

PROPERTIES

Physical Property

• Solubility: Acetone; Chloroform; Dichloromethane; Dimethylformamide; DMSO; Ethyl Acetate; Methanol
• Apperance: Brown Oil

DETAILS

Toronto Research Chemicals - P838365

Intermediate in the preparation of Apadenoson.

REFERENCES

• Rieger, J., et al.: J. Med. Chem., 44, 531 (2001)