2-chloro-1-(2-methyl-1,2,3,4-tetrahydroquinolin-1-yl)ethan-1-one

• ChemBase ID: 252381
• Molecular Formular: C12H14ClNO
• Molecular Mass: 223.69866
• Monoisotopic Mass: 223.07639175
• SMILES: N1(c2c(CCC1C)cccc2)C(=O)CCl
• Canonical SMILES: ClCC(=O)N1C(C)CCc2c1cccc2
• InChI: InChI=1S/C12H14ClNO/c1-9-6-7-10-4-2-3-5-11(10)14(9)12(15)8-13/h2-5,9H,6-8H2,1H3
• InChIKey: IHCRAZZCFAMEDH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-chloro-1-(2-methyl-1,2,3,4-tetrahydroquinolin-1-yl)ethan-1-one
• IUPAC Traditional name: 2-chloro-1-(2-methyl-3,4-dihydro-2H-quinolin-1-yl)ethanone
• Synonyms: 1-(chloroacetyl)-2-methyl-1,2,3,4-tetrahydroquinoline

Database IDs

• MDL Number: MFCD08444300
• PubChem SID: 164308291
• PubChem CID: 16227191

CALCULATED PROPERTIES

• Acid pKa: 16.763298
• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 2.5133982
• LogD (pH = 7.4): 2.5133982
• Log P: 2.5133982
• Molar Refractivity: 61.1195 cm^3
• Polarizability: 23.662487 Å^3
• Polar Surface Area: 20.31 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.903

Product Information

• Purity: 95%