methyl 4-(3-formylpyridin-2-yl)benzoate

• ChemBase ID: 42715
• Molecular Formular: C14H11NO3
• Molecular Mass: 241.24204
• Monoisotopic Mass: 241.07389322
• SMILES: c1(c(C=O)cccn1)c1ccc(C(=O)OC)cc1
• Canonical SMILES: COC(=O)c1ccc(cc1)c1ncccc1C=O
• InChI: InChI=1S/C14H11NO3/c1-18-14(17)11-6-4-10(5-7-11)13-12(9-16)3-2-8-15-13/h2-9H,1H3
• InChIKey: HIZNWJNOPRGKOC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 4-(3-formylpyridin-2-yl)benzoate
• IUPAC Traditional name: methyl 4-(3-formylpyridin-2-yl)benzoate
• Synonyms: Methyl 4-(3-formyl-2-pyridinyl)benzenecarboxylate

Database IDs

• CAS Number: 885950-15-2
• MDL Number: MFCD06659611
• PubChem SID: 162047478
• PubChem CID: 2764565

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.5015566
• LogD (pH = 7.4): 2.5045896
• Log P: 2.5046284
• Molar Refractivity: 67.2746 cm^3
• Polarizability: 26.699324 Å^3
• Polar Surface Area: 56.26 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 117 - 119 °C; 117-119°C

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: > 95%; >95%