methyl 4-chloro-6-methylquinoline-2-carboxylate

• ChemBase ID: 289730
• Molecular Formular: C12H10ClNO2
• Molecular Mass: 235.6663
• Monoisotopic Mass: 235.04000625
• SMILES: Clc1cc(nc2ccc(cc12)C)C(=O)OC
• Canonical SMILES: COC(=O)c1cc(Cl)c2c(n1)ccc(c2)C
• InChI: InChI=1S/C12H10ClNO2/c1-7-3-4-10-8(5-7)9(13)6-11(14-10)12(15)16-2/h3-6H,1-2H3
• InChIKey: PMPBIJRKYOYYSZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 4-chloro-6-methylquinoline-2-carboxylate
• IUPAC Traditional name: methyl 4-chloro-6-methylquinoline-2-carboxylate
• Synonyms: Methyl 4-chloro-6-methylquinoline-2-carboxylate

Database IDs

• CAS Number: 905807-65-0
• PubChem SID: 180675261
• PubChem CID: 29923273

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 3.4376864
• LogD (pH = 7.4): 3.4376938
• Log P: 3.4376938
• Molar Refractivity: 61.4786 cm^3
• Polarizability: 25.008427 Å^3
• Polar Surface Area: 39.19 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%