methyl 2-phenylquinoline-4-carboxylate

• ChemBase ID: 122860
• Molecular Formular: C17H13NO2
• Molecular Mass: 263.29062
• Monoisotopic Mass: 263.09462866
• SMILES: c1(cc(nc2c1cccc2)c1ccccc1)C(=O)OC
• Canonical SMILES: COC(=O)c1cc(nc2c1cccc2)c1ccccc1
• InChI: InChI=1S/C17H13NO2/c1-20-17(19)14-11-16(12-7-3-2-4-8-12)18-15-10-6-5-9-13(14)15/h2-11H,1H3
• InChIKey: FDNMMBMNYRTPLC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 2-phenylquinoline-4-carboxylate
• IUPAC Traditional name: methyl 2-phenylquinoline-4-carboxylate
• Synonyms: Methyl 2-phenyl-4-quinolinecarboxylate; methyl 2-phenylquinoline-4-carboxylate; 2-苯基-4-喹啉羧酸甲酯

Database IDs

• CAS Number: 4546-48-9
• MDL Number: MFCD00006749
• PubChem SID: 24849363; 162217213
• PubChem CID: 609693

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 4.1672254
• LogD (pH = 7.4): 4.1674504
• Log P: 4.1674533
• Molar Refractivity: 76.7688 cm^3
• Polarizability: 32.43917 Å^3
• Polar Surface Area: 39.19 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 54 - 56°C; 60-62 °C(lit.)
• Hydrophobicity(logP): 4.249

Safety Information

• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38
• Safety Statements: 26-37/39
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305 + P351 + P338
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves

Product Information

• Purity: 95%
• Empirical Formula (Hill Notation): C17H13NO2

DETAILS

Sigma Aldrich - 153672

Packaging
100 g in glass bottle