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

• ChemBase ID: 229050
• Molecular Formular: C13H13NO
• Molecular Mass: 199.24842
• Monoisotopic Mass: 199.09971404
• SMILES: n1(c(cc(c1C)C=O)C)c1ccccc1
• Canonical SMILES: O=Cc1cc(n(c1C)c1ccccc1)C
• InChI: InChI=1S/C13H13NO/c1-10-8-12(9-15)11(2)14(10)13-6-4-3-5-7-13/h3-9H,1-2H3
• InChIKey: LNROIXNEIZSESG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,5-dimethyl-1-phenyl-1H-pyrrole-3-carbaldehyde
• IUPAC Traditional name: 2,5-dimethyl-1-phenylpyrrole-3-carbaldehyde
• Synonyms: 2,5-Dimethyl-1-phenylpyrrole-3-carboxaldehyde; 2,5-Dimethyl-1-phenyl-1H-pyrrole-3-carbaldehyde; 2,5-二甲基-1-苯基吡咯-3-甲醛

Database IDs

• CAS Number: 83-18-1
• EC Number: 201-458-6
• MDL Number: MFCD00051494
• Beilstein Number: 144790
• PubChem SID: 164284960
• PubChem CID: 66515

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 3.0463893
• LogD (pH = 7.4): 3.0463893
• Log P: 3.0463893
• Molar Refractivity: 72.6938 cm^3
• Polarizability: 23.768475 Å^3
• Polar Surface Area: 22.0 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 87-90°C; 89 - 91°C
• Hydrophobicity(logP): 3.697

Safety Information

• Storage Warning: Air Sensitive
• TSCA Listed: 是

Product Information

• Purity: 95%; 98+%