8-chloro-2-methyl-3-(prop-2-en-1-yl)quinolin-4-ol

• ChemBase ID: 181323
• Molecular Formular: C13H12ClNO
• Molecular Mass: 233.69348
• Monoisotopic Mass: 233.06074169
• SMILES: n1c2c(c(c(c1C)CC=C)O)cccc2Cl
• Canonical SMILES: C=CCc1c(C)nc2c(c1O)cccc2Cl
• InChI: InChI=1S/C13H12ClNO/c1-3-5-9-8(2)15-12-10(13(9)16)6-4-7-11(12)14/h3-4,6-7H,1,5H2,2H3,(H,15,16)
• InChIKey: PMKJFHGNLDEIJF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 8-chloro-2-methyl-3-(prop-2-en-1-yl)quinolin-4-ol
• IUPAC Traditional name: 8-chloro-2-methyl-3-(prop-2-en-1-yl)quinolin-4-ol

Database IDs

• PubChem SID: 164237233
• PubChem CID: 826119

CALCULATED PROPERTIES

• Acid pKa: 10.010716
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 3.6612082
• LogD (pH = 7.4): 3.660275
• Log P: 3.6613207
• Molar Refractivity: 65.6438 cm^3
• Polarizability: 26.48924 Å^3
• Polar Surface Area: 33.12 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Rare Derivatives of Natural Compounds