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

• ChemBase ID: 114836
• Molecular Formular: C11H14ClNO
• Molecular Mass: 211.68796
• Monoisotopic Mass: 211.07639175
• SMILES: c12c(C(CC(C2)(C)C)O)ccc(n1)Cl
• Canonical SMILES: OC1CC(C)(C)Cc2c1ccc(n2)Cl
• InChI: InChI=1S/C11H14ClNO/c1-11(2)5-8-7(9(14)6-11)3-4-10(12)13-8/h3-4,9,14H,5-6H2,1-2H3
• InChIKey: PLZSQKSUSQGCJR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD08692081
• PubChem SID: 162100091
• PubChem CID: 44116688

CALCULATED PROPERTIES

• Acid pKa: 14.205893
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.2621984
• LogD (pH = 7.4): 2.2622201
• Log P: 2.2622206
• Molar Refractivity: 57.3648 cm^3
• Polarizability: 22.22015 Å^3
• Polar Surface Area: 33.12 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 2.778

Product Information

• Purity: 95+%