2-oxo-1,2-dihydroquinoline-3-carbaldehyde

• ChemBase ID: 18726
• Molecular Formular: C10H7NO2
• Molecular Mass: 173.16808
• Monoisotopic Mass: 173.04767847
• SMILES: c1(c(=O)[nH]c2c(c1)cccc2)C=O
• Canonical SMILES: O=Cc1cc2ccccc2[nH]c1=O
• InChI: InChI=1S/C10H7NO2/c12-6-8-5-7-3-1-2-4-9(7)11-10(8)13/h1-6H,(H,11,13)
• InChIKey: VWHKEYXRRNSJTN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-oxo-1,2-dihydroquinoline-3-carbaldehyde
• IUPAC Traditional name: 2-oxo-1H-quinoline-3-carbaldehyde
• Synonyms: 2-Hydroxyquinoline-3-carboxaldehyde; 2-Oxo-1,2-dihydroquinoline-3-carboxaldehyde; 2(1H)-Quinolinone-3-carboxaldehyde; 2-oxo-1,2-dihydroquinoline-3-carbaldehyde; 2-Oxo-1,2-dihydro-quinoline-3-carbaldehyde; 2-Oxo-1,2-dihydro-3-quinolinecarbaldehyde; 1,2-Dihydro-2-oxoquinoline-3-carboxaldehyde

Database IDs

• CAS Number: 91301-03-0
• MDL Number: MFCD00563443
• PubChem SID: 160982033
• PubChem CID: 589334

CALCULATED PROPERTIES

• Acid pKa: 12.971509
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.0257691
• LogD (pH = 7.4): 1.025768
• Log P: 1.0257692
• Molar Refractivity: 50.4281 cm^3
• Polarizability: 18.064804 Å^3
• Polar Surface Area: 46.17 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: > 250 °C; >250°C; >250°C
• Partition Coefficient: 1.801

Safety Information

• Storage Warning: Air Sensitive; Harmful/Irritant/Air Sensitive/Store under Argon; IRRITANT
• European Hazard Symbols: Irritant (Xi)
• Risk Statements: 36/37/38
• Safety Statements: 26-37-60
• TSCA Listed: false; 否
• GHS Pictograms: GHS07
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305+P351+P338-P302+P352-P321-P405-P501A

Product Information

• Purity: > 95%; 95+%; 97%
• Classification: Derivatives & analogs of Natural Compounds