5-chloro-1,2,3,4-tetrahydroquinolin-8-ol

• ChemBase ID: 18402
• Molecular Formular: C9H10ClNO
• Molecular Mass: 183.6348
• Monoisotopic Mass: 183.04509163
• SMILES: c12c(NCCC2)c(ccc1Cl)O
• Canonical SMILES: Clc1ccc(c2c1CCCN2)O
• InChI: InChI=1S/C9H10ClNO/c10-7-3-4-8(12)9-6(7)2-1-5-11-9/h3-4,11-12H,1-2,5H2
• InChIKey: IQXODTOLPHMAJF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-chloro-1,2,3,4-tetrahydroquinolin-8-ol
• IUPAC Traditional name: 5-chloro-1,2,3,4-tetrahydroquinolin-8-ol
• Synonyms: 5-Chloro-1,2,3,4-tetrahydro-quinolin-8-ol

Database IDs

• MDL Number: MFCD03820335
• PubChem SID: 160981709
• PubChem CID: 6485776

CALCULATED PROPERTIES

• Acid pKa: 10.06033
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 1.9900297
• LogD (pH = 7.4): 2.0535724
• Log P: 2.2309604
• Molar Refractivity: 50.9481 cm^3
• Polarizability: 18.663712 Å^3
• Polar Surface Area: 32.26 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false