2,3,4,9-tetrahydro-1H-carbazol-5-ol

• ChemBase ID: 171354
• Molecular Formular: C12H13NO
• Molecular Mass: 187.23772
• Monoisotopic Mass: 187.09971404
• SMILES: c1ccc2c(c1O)c1c([nH]2)CCCC1
• Canonical SMILES: Oc1cccc2c1c1CCCCc1[nH]2
• InChI: InChI=1S/C12H13NO/c14-11-7-3-6-10-12(11)8-4-1-2-5-9(8)13-10/h3,6-7,13-14H,1-2,4-5H2
• InChIKey: FKJXROGBISFLJE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,3,4,9-tetrahydro-1H-carbazol-5-ol
• IUPAC Traditional name: 6,7,8,9-tetrahydro-5H-carbazol-4-ol
• Synonyms: 2,3,4,9-Tetrahydro-1H-carbazol-5-ol; 5-Hydroxy-1,2,3,4-tetrahydrocarbazole; 5,6,7,8-Tetrahydro-4-carbazolol; 5-Hydroxy-2,3,4,9-tetrahydrocarbazole

Database IDs

• CAS Number: 35618-96-3
• PubChem SID: 164227264
• PubChem CID: 13662596

CALCULATED PROPERTIES

• Acid pKa: 9.210227
• H Acceptors: 1
• H Donor: 2
• LogD (pH = 5.5): 2.9847064
• LogD (pH = 7.4): 2.978163
• Log P: 2.9847903
• Molar Refractivity: 56.6391 cm^3
• Polarizability: 22.657131 Å^3
• Polar Surface Area: 36.02 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Chloroform; Ethyl Acetate
• Apperance: Off-White Solid

DETAILS

Toronto Research Chemicals - H957150

Intermediate used in the preparation of Vindoline analogues and Carvedilol derivatives.

REFERENCES

• Fujihara, M., et al.: Chem. Pharm. Bull., 20, 88 (1972)