methyl 4-chloro-8-methylquinoline-2-carboxylate

• ChemBase ID: 291492
• Molecular Formular: C12H10ClNO2
• Molecular Mass: 235.6663
• Monoisotopic Mass: 235.04000625
• SMILES: O=C(c1nc2c(C)cccc2c(Cl)c1)OC
• Canonical SMILES: COC(=O)c1cc(Cl)c2c(n1)c(C)ccc2
• InChI: InChI=1S/C12H10ClNO2/c1-7-4-3-5-8-9(13)6-10(12(15)16-2)14-11(7)8/h3-6H,1-2H3
• InChIKey: FFRCXTXPLHQRFN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 4-chloro-8-methylquinoline-2-carboxylate
• IUPAC Traditional name: methyl 4-chloro-8-methylquinoline-2-carboxylate
• Synonyms: Methyl 4-chloro-8-methylquinoline-2-carboxylate

Database IDs

• CAS Number: 1020101-33-0
• MDL Number: MFCD12913953
• PubChem SID: 180677023
• PubChem CID: 46739503

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 3.4376884
• LogD (pH = 7.4): 3.4376938
• Log P: 3.4376938
• Molar Refractivity: 61.4786 cm^3
• Polarizability: 25.009434 Å^3
• Polar Surface Area: 39.19 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%