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

• ChemBase ID: 17856
• Molecular Formular: C10H15NO
• Molecular Mass: 165.2322
• Monoisotopic Mass: 165.11536411
• SMILES: n1(c(c(cc1C)C=O)C)C(C)C
• Canonical SMILES: O=Cc1cc(n(c1C)C(C)C)C
• InChI: InChI=1S/C10H15NO/c1-7(2)11-8(3)5-10(6-12)9(11)4/h5-7H,1-4H3
• InChIKey: UNLWGQOETWJJKI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,5-dimethyl-1-(propan-2-yl)-1H-pyrrole-3-carbaldehyde
• IUPAC Traditional name: 1-isopropyl-2,5-dimethylpyrrole-3-carbaldehyde
• Synonyms: 1-Isopropyl-2,5-dimethyl-1H-pyrrole-3-carbaldehyde

Database IDs

• CAS Number: 18870-77-4
• MDL Number: MFCD06380317
• PubChem SID: 160981163
• PubChem CID: 2466723

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 2.161814
• LogD (pH = 7.4): 2.161814
• Log P: 2.161814
• Molar Refractivity: 51.7643 cm^3
• Polarizability: 18.903656 Å^3
• Polar Surface Area: 22.0 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 45 - 47°C
• Hydrophobicity(logP): 2.651

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%