methyl quinoline-2-carboxylate

• ChemBase ID: 144549
• Molecular Formular: C11H9NO2
• Molecular Mass: 187.19466
• Monoisotopic Mass: 187.06332853
• SMILES: COC(=O)c1ccc2ccccc2n1
• Canonical SMILES: COC(=O)c1ccc2c(n1)cccc2
• InChI: InChI=1S/C11H9NO2/c1-14-11(13)10-7-6-8-4-2-3-5-9(8)12-10/h2-7H,1H3
• InChIKey: CILJSZLWPHTUIP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl quinoline-2-carboxylate
• IUPAC Traditional name: methyl quinoline-2-carboxylate
• Synonyms: Methyl 2-quinolinecarboxylate; methyl quinoline-2-carboxylate

Database IDs

• CAS Number: 19575-07-6
• MDL Number: MFCD00160630
• PubChem SID: 162238761
• PubChem CID: 421738

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.3201694
• LogD (pH = 7.4): 2.3202271
• Log P: 2.3202279
• Molar Refractivity: 51.6326 cm^3
• Polarizability: 21.383522 Å^3
• Polar Surface Area: 39.19 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 80-85 °C; 83 - 85°C
• Hydrophobicity(logP): 1.751

Safety Information

• German water hazard class: 3
• Storage Temperature: 2-8°C

Product Information

• Purity: 95%; 98%
• Empirical Formula (Hill Notation): C11H9NO2

DETAILS

Sigma Aldrich - 748579

Packaging
1 g in glass bottle