1-cyclopropyl-2,5-dimethyl-1H-pyrrole-3-carbaldehyde

• ChemBase ID: 14585
• Molecular Formular: C10H13NO
• Molecular Mass: 163.21632
• Monoisotopic Mass: 163.09971404
• SMILES: c1c(c(n(c1C)C1CC1)C)C=O
• Canonical SMILES: O=Cc1cc(n(c1C)C1CC1)C
• InChI: InChI=1S/C10H13NO/c1-7-5-9(6-12)8(2)11(7)10-3-4-10/h5-6,10H,3-4H2,1-2H3
• InChIKey: ZBULWGFKZMHJLU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-cyclopropyl-2,5-dimethyl-1H-pyrrole-3-carbaldehyde
• IUPAC Traditional name: 1-cyclopropyl-2,5-dimethylpyrrole-3-carbaldehyde
• Synonyms: 1-Cyclopropyl-2,5-dimethyl-1H-pyrrole-3-carbaldehyde

Database IDs

• CAS Number: 640264-45-5
• MDL Number: MFCD04309657
• PubChem SID: 160977892
• PubChem CID: 693331

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 1.8539956
• LogD (pH = 7.4): 1.8539956
• Log P: 1.8539956
• Molar Refractivity: 49.8081 cm^3
• Polarizability: 18.173752 Å^3
• Polar Surface Area: 22.0 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 72 - 74°C
• Hydrophobicity(logP): 2.167

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%