2,5-dimethyl-1-(pyridin-3-yl)-1H-pyrrole-3-carbaldehyde

• ChemBase ID: 15210
• Molecular Formular: C12H12N2O
• Molecular Mass: 200.23648
• Monoisotopic Mass: 200.09496301
• SMILES: n1(c2cccnc2)c(c(cc1C)C=O)C
• Canonical SMILES: O=Cc1cc(n(c1C)c1cccnc1)C
• InChI: InChI=1S/C12H12N2O/c1-9-6-11(8-15)10(2)14(9)12-4-3-5-13-7-12/h3-8H,1-2H3
• InChIKey: PELMABXCQSKCNO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,5-dimethyl-1-(pyridin-3-yl)-1H-pyrrole-3-carbaldehyde
• IUPAC Traditional name: 2,5-dimethyl-1-(pyridin-3-yl)pyrrole-3-carbaldehyde
• Synonyms: 2,5-Dimethyl-1-pyridin-3-yl-1H-pyrrole-3-carbaldehyde; 2,5-Dimethyl-1-pyridin-3-yl-1H-pyrrole-3-carbaldehyde; 2,5-dimethyl-1-(pyridin-3-yl)-1H-pyrrole-3-carbaldehyde

Database IDs

• CAS Number: 35711-47-8
• MDL Number: MFCD03031163
• PubChem SID: 160978517
• PubChem CID: 799621

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.6425011
• LogD (pH = 7.4): 1.8256109
• Log P: 1.828717
• Molar Refractivity: 70.5369 cm^3
• Polarizability: 22.845821 Å^3
• Polar Surface Area: 34.89 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Empirical Formula (Hill Notation): C12H12N2O

DETAILS

Sigma Aldrich - CBR00029

Other Notes
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Legal Information
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