ethyl 4-chloro-7-methyl-1,8-naphthyridine-3-carboxylate

• ChemBase ID: 274924
• Molecular Formular: C12H11ClN2O2
• Molecular Mass: 250.68094
• Monoisotopic Mass: 250.05090528
• SMILES: c1(c(c2c(nc1)nc(cc2)C)Cl)C(=O)OCC
• Canonical SMILES: CCOC(=O)c1cnc2c(c1Cl)ccc(n2)C
• InChI: InChI=1S/C12H11ClN2O2/c1-3-17-12(16)9-6-14-11-8(10(9)13)5-4-7(2)15-11/h4-6H,3H2,1-2H3
• InChIKey: HKTABMXYYNWMQH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 4-chloro-7-methyl-1,8-naphthyridine-3-carboxylate
• IUPAC Traditional name: ethyl 4-chloro-7-methyl-1,8-naphthyridine-3-carboxylate
• Synonyms: ethyl 4-chloro-7-methyl-1,8-naphthyridine-3-carboxylate

Database IDs

• MDL Number: MFCD09837246
• PubChem SID: 164330834
• PubChem CID: 10562672

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.333929
• LogD (pH = 7.4): 2.3339324
• Log P: 2.3339324
• Molar Refractivity: 65.5654 cm^3
• Polarizability: 25.327044 Å^3
• Polar Surface Area: 52.08 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.285

Product Information

• Purity: 95%