methyl quinoline-6-carboxylate

• ChemBase ID: 34960
• Molecular Formular: C11H9NO2
• Molecular Mass: 187.19466
• Monoisotopic Mass: 187.06332853
• SMILES: C(=O)(c1cc2c(nccc2)cc1)OC
• Canonical SMILES: COC(=O)c1ccc2c(c1)cccn2
• InChI: InChI=1S/C11H9NO2/c1-14-11(13)9-4-5-10-8(7-9)3-2-6-12-10/h2-7H,1H3
• InChIKey: XSRWQTDEIOHXSL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl quinoline-6-carboxylate
• IUPAC Traditional name: methyl quinoline-6-carboxylate
• Synonyms: Methyl quinoline-6-carboxylate; Methyl quinoline-6-carboxylate 97%

Database IDs

• CAS Number: 38896-30-9
• MDL Number: MFCD00956766
• PubChem SID: 160998267
• PubChem CID: 736812

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.1249325
• LogD (pH = 7.4): 2.134257
• Log P: 2.1343775
• Molar Refractivity: 52.0046 cm^3
• Polarizability: 21.373922 Å^3
• Polar Surface Area: 39.19 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 85-86°C
• Hydrophobicity(logP): 2.113

Safety Information

• Storage Warning: IRRITANT; Irritant
• TSCA Listed: false

Product Information

• Purity: 95%; 97%; 98%