6-chloro-2,3,4,9-tetrahydro-1H-carbazol-3-ol

• ChemBase ID: 247215
• Molecular Formular: C12H12ClNO
• Molecular Mass: 221.68278
• Monoisotopic Mass: 221.06074169
• SMILES: c12c([nH]c3c1cc(cc3)Cl)CCC(C2)O
• Canonical SMILES: OC1Cc2c(CC1)[nH]c1c2cc(Cl)cc1
• InChI: InChI=1S/C12H12ClNO/c13-7-1-3-11-9(5-7)10-6-8(15)2-4-12(10)14-11/h1,3,5,8,14-15H,2,4,6H2
• InChIKey: RRLMGKSFHNZBGB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-chloro-2,3,4,9-tetrahydro-1H-carbazol-3-ol
• IUPAC Traditional name: 6-chloro-2,3,4,9-tetrahydro-1H-carbazol-3-ol
• Synonyms: 6-chloro-2,3,4,9-tetrahydro-1H-carbazol-3-ol

Database IDs

• MDL Number: MFCD21218875
• PubChem SID: 164303125
• PubChem CID: 12891823

CALCULATED PROPERTIES

• Acid pKa: 15.086326
• H Acceptors: 1
• H Donor: 2
• LogD (pH = 5.5): 2.5056818
• LogD (pH = 7.4): 2.5056818
• Log P: 2.5056818
• Molar Refractivity: 61.1325 cm^3
• Polarizability: 24.48946 Å^3
• Polar Surface Area: 36.02 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.648

Product Information

• Purity: 95%