[(1r,4r)-4-(hydroxymethyl)cyclohexyl]methanol

• ChemBase ID: 165182
• Molecular Formular: C8H16O2
• Molecular Mass: 144.21144
• Monoisotopic Mass: 144.11502975
• SMILES: C1[C@@H](CC[C@H](C1)CO)CO
• Canonical SMILES: OC[C@@H]1CC[C@H](CC1)CO
• InChI: InChI=1S/C8H16O2/c9-5-7-1-2-8(6-10)4-3-7/h7-10H,1-6H2/t7-,8-
• InChIKey: YIMQCDZDWXUDCA-ZKCHVHJHSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [(1r,4r)-4-(hydroxymethyl)cyclohexyl]methanol
• IUPAC Traditional name: [(1r,4r)-4-(hydroxymethyl)cyclohexyl]methanol
• Synonyms: (trans-4-Hydroxymethylcyclohexyl)methanol; trans-1,4-Bis(hydroxymethyl)cyclohexane; trans-1,4-Cyclohexanedimethanol

Database IDs

• CAS Number: 3236-48-4
• MDL Number: MFCD00066360
• PubChem SID: 162259315
• PubChem CID: 7735

CALCULATED PROPERTIES

• Acid pKa: 17.643053
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 0.52400035
• LogD (pH = 7.4): 0.5240004
• Log P: 0.5240004
• Molar Refractivity: 40.4066 cm^3
• Polarizability: 15.977569 Å^3
• Polar Surface Area: 40.46 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Acetone; Chloroform; Dichloromethane; Methanol
• Apperance: White Solid

Product Information

• Purity: 95+%

DETAILS

Toronto Research Chemicals - C987900

Intermediate in the preparation of Apadenoson.

REFERENCES

• Rasetti, V., et al.: Bioorg. Med. Chem. Lett., 6, 1589 (1996)
• Rieger, J., et al.: J. Med. Chem., 44, 531 (1996)
• Pepys, M., et al.: Nature, 440, 1217 (1996)