5-(benzyloxy)-1H-pyrrolo[2,3-c]pyridine-3-carbaldehyde

• ChemBase ID: 137451
• Molecular Formular: C15H12N2O2
• Molecular Mass: 252.26798
• Monoisotopic Mass: 252.08987763
• SMILES: c1ccc(cc1)COc1cc2c(c[nH]c2cn1)C=O
• Canonical SMILES: O=Cc1c[nH]c2c1cc(OCc1ccccc1)nc2
• InChI: InChI=1S/C15H12N2O2/c18-9-12-7-16-14-8-17-15(6-13(12)14)19-10-11-4-2-1-3-5-11/h1-9,16H,10H2
• InChIKey: OZWLZROTVDCROC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-(benzyloxy)-1H-pyrrolo[2,3-c]pyridine-3-carbaldehyde
• IUPAC Traditional name: 5-(benzyloxy)-1H-pyrrolo[2,3-c]pyridine-3-carbaldehyde
• Synonyms: 5-Benzyloxy-1H-pyrrolo[2,3-c]pyridine-3-carboxaldehyde; 5-(Benzyloxy)-1H-pyrrolo[2,3-c]pyridine-3-carbaldehyde; 5-Benzyloxy-1H-pyrrolo[2,3-c]pyridine-3-carboxaldehyde; 5-Benzyloxy-6-azaindole-3-carboxaldehyde; 5-苄氧基-6-氮杂吲哚-3-甲醛

Database IDs

• CAS Number: 56795-92-7
• MDL Number: MFCD00191784
• PubChem SID: 162231713
• PubChem CID: 5114536

CALCULATED PROPERTIES

• LogD (pH = 7.4): 2.7280831
• Log P: 2.7280972
• Molar Refractivity: 72.9609 cm^3
• Polarizability: 28.672857 Å^3
• Polar Surface Area: 54.98 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true
• Acid pKa: 12.042374
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.7277482

PROPERTIES

Physical Property

• Melting Point: 194-198 °C(lit.)

Safety Information

• Storage Warning: Air Sensitive
• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38
• Safety Statements: 26-36; 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: 96%; 97%
• Empirical Formula (Hill Notation): C15H12N2O2

DETAILS

Sigma Aldrich - 405876

Packaging
Packaged in glass bottles