2-chloro-5,6,7,8-tetrahydroquinolin-5-ol

• ChemBase ID: 114835
• Molecular Formular: C9H10ClNO
• Molecular Mass: 183.6348
• Monoisotopic Mass: 183.04509163
• SMILES: n1c2c(ccc1Cl)C(O)CCC2
• Canonical SMILES: OC1CCCc2c1ccc(n2)Cl
• InChI: InChI=1S/C9H10ClNO/c10-9-5-4-6-7(11-9)2-1-3-8(6)12/h4-5,8,12H,1-3H2
• InChIKey: GSFRRRRSKPUSHE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-chloro-5,6,7,8-tetrahydroquinolin-5-ol
• IUPAC Traditional name: 2-chloro-5,6,7,8-tetrahydroquinolin-5-ol
• Synonyms: 2-Chloro-5,6,7,8-tetrahydroquinolin-5-ol

Database IDs

• MDL Number: MFCD08692080
• PubChem SID: 162099825
• PubChem CID: 44116687

CALCULATED PROPERTIES

• Acid pKa: 14.225927
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.6751282
• LogD (pH = 7.4): 1.675154
• Log P: 1.6751543
• Molar Refractivity: 48.3411 cm^3
• Polarizability: 18.549267 Å^3
• Polar Surface Area: 33.12 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 2.021

Product Information

• Purity: 95+%