1H,2H,3H,4H-benzo[h]quinolin-3-ol

• ChemBase ID: 232121
• Molecular Formular: C13H13NO
• Molecular Mass: 199.24842
• Monoisotopic Mass: 199.09971404
• SMILES: c12NCC(Cc1ccc1c2cccc1)O
• Canonical SMILES: OC1CNc2c(C1)ccc1c2cccc1
• InChI: InChI=1S/C13H13NO/c15-11-7-10-6-5-9-3-1-2-4-12(9)13(10)14-8-11/h1-6,11,14-15H,7-8H2
• InChIKey: WKJMQLMWPMZUQH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1H,2H,3H,4H-benzo[h]quinolin-3-ol
• IUPAC Traditional name: 1H,2H,3H,4H-benzo[h]quinolin-3-ol
• Synonyms: 1,2,3,4-Tetrahydro-benzo[h]quinolin-3-ol

Database IDs

• CAS Number: 5423-67-6
• MDL Number: MFCD00507345
• PubChem SID: 164288031
• PubChem CID: 95477

CALCULATED PROPERTIES

• Acid pKa: 14.775014
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 1.8418777
• LogD (pH = 7.4): 1.8450141
• Log P: 1.8450543
• Molar Refractivity: 61.9741 cm^3
• Polarizability: 24.362995 Å^3
• Polar Surface Area: 32.26 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 144 - 146°C
• Hydrophobicity(logP): 2.036

Product Information

• Purity: 95%