methyl quinoline-4-carboxylate

• ChemBase ID: 271917
• Molecular Formular: C11H9NO2
• Molecular Mass: 187.19466
• Monoisotopic Mass: 187.06332853
• SMILES: c1(C(=O)OC)c2c(ncc1)cccc2
• Canonical SMILES: COC(=O)c1ccnc2c1cccc2
• InChI: InChI=1S/C11H9NO2/c1-14-11(13)9-6-7-12-10-5-3-2-4-8(9)10/h2-7H,1H3
• InChIKey: KPZUGRPXEZGEGE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl quinoline-4-carboxylate
• IUPAC Traditional name: methyl quinoline-4-carboxylate
• Synonyms: methyl quinoline-4-carboxylate

Database IDs

• CAS Number: 21233-61-4
• MDL Number: MFCD01366551
• PubChem SID: 164327827
• PubChem CID: 3002895

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.1334217
• LogD (pH = 7.4): 2.1343653
• Log P: 2.1343775
• Molar Refractivity: 52.0046 cm^3
• Polarizability: 21.380898 Å^3
• Polar Surface Area: 39.19 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.151

Product Information

• Purity: 95%; 95+%; 98%