methyl 4-chlorocinnoline-3-carboxylate

• ChemBase ID: 273361
• Molecular Formular: C10H7ClN2O2
• Molecular Mass: 222.62778
• Monoisotopic Mass: 222.01960515
• SMILES: c1(nnc2c(c1Cl)cccc2)C(=O)OC
• Canonical SMILES: COC(=O)c1nnc2c(c1Cl)cccc2
• InChI: InChI=1S/C10H7ClN2O2/c1-15-10(14)9-8(11)6-4-2-3-5-7(6)12-13-9/h2-5H,1H3
• InChIKey: PMXSNEURQGNVGW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 4-chlorocinnoline-3-carboxylate
• IUPAC Traditional name: methyl 4-chlorocinnoline-3-carboxylate
• Synonyms: methyl 4-chlorocinnoline-3-carboxylate

Database IDs

• MDL Number: MFCD19982340
• PubChem SID: 164329271
• PubChem CID: 20187472

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.9445016
• LogD (pH = 7.4): 1.9445025
• Log P: 1.9445025
• Molar Refractivity: 56.3007 cm^3
• Polarizability: 22.413609 Å^3
• Polar Surface Area: 52.08 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 147 - 149°C
• Hydrophobicity(logP): 1.333

Product Information

• Purity: 95%