2-(propan-2-yloxy)pyridine-3-carbaldehyde

• ChemBase ID: 297410
• Molecular Formular: C9H11NO2
• Molecular Mass: 165.18914
• Monoisotopic Mass: 165.0789786
• SMILES: CC(C)Oc1c(cccn1)C=O
• Canonical SMILES: O=Cc1cccnc1OC(C)C
• InChI: InChI=1S/C9H11NO2/c1-7(2)12-9-8(6-11)4-3-5-10-9/h3-7H,1-2H3
• InChIKey: GNTQOKGIVMJHQG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(propan-2-yloxy)pyridine-3-carbaldehyde
• IUPAC Traditional name: 2-isopropoxypyridine-3-carbaldehyde
• Synonyms: 2-Isopropoxynicotinaldehyde; 2-Isopropoxypyridine-3-carboxaldehyde; 2-ISOPROPOXYNICOTINALDEHYDE; 2-异丙氧基吡啶基-3-甲醛

Database IDs

• CAS Number: 885278-10-4
• MDL Number: MFCD06804560
• PubChem SID: 180682941
• PubChem CID: 42553128

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.6781465
• LogD (pH = 7.4): 1.6782438
• Log P: 1.678245
• Molar Refractivity: 46.4292 cm^3
• Polarizability: 17.535208 Å^3
• Polar Surface Area: 39.19 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Air Sensitive
• European Hazard Symbols: Irritant (Xi)
• Risk Statements: 36/37/38
• Safety Statements: 26-37
• TSCA Listed: 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: 98%