1-(pyrimidin-2-yl)-1H-pyrrole-2-carbaldehyde

• ChemBase ID: 37492
• Molecular Formular: C9H7N3O
• Molecular Mass: 173.17138
• Monoisotopic Mass: 173.05891186
• SMILES: n1(c(ccc1)C=O)c1ncccn1
• Canonical SMILES: O=Cc1cccn1c1ncccn1
• InChI: InChI=1S/C9H7N3O/c13-7-8-3-1-6-12(8)9-10-4-2-5-11-9/h1-7H
• InChIKey: RYDIJFWGFYURLN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(pyrimidin-2-yl)-1H-pyrrole-2-carbaldehyde
• IUPAC Traditional name: 1-(pyrimidin-2-yl)pyrrole-2-carbaldehyde
• Synonyms: 1-Pyrimidin-2-yl-1H-pyrrole-2-carbaldehyde

Database IDs

• CAS Number: 383136-27-4
• MDL Number: MFCD02665163
• PubChem SID: 161000799
• PubChem CID: 3798870

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.3225287
• LogD (pH = 7.4): 1.3225434
• Log P: 1.3225436
• Molar Refractivity: 58.8822 cm^3
• Polarizability: 17.761904 Å^3
• Polar Surface Area: 47.78 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false