2-methyl-1H-pyrrole

• ChemBase ID: 260893
• Molecular Formular: C5H7N
• Molecular Mass: 81.11578
• Monoisotopic Mass: 81.05784923
• SMILES: [nH]1c(ccc1)C
• Canonical SMILES: Cc1ccc[nH]1
• InChI: InChI=1S/C5H7N/c1-5-3-2-4-6-5/h2-4,6H,1H3
• InChIKey: TVCXVUHHCUYLGX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-methyl-1H-pyrrole
• IUPAC Traditional name: 2-methylpyrrole
• Synonyms: 2-methyl-1H-pyrrole

Database IDs

• CAS Number: 636-41-9
• MDL Number: MFCD02822910
• PubChem SID: 164316803
• PubChem CID: 12489

CALCULATED PROPERTIES

• Acid pKa: 18.227215
• H Acceptors: 0
• H Donor: 1
• LogD (pH = 5.5): 1.2526913
• LogD (pH = 7.4): 1.2526913
• Log P: 1.2526913
• Molar Refractivity: 25.9665 cm^3
• Polarizability: 9.809926 Å^3
• Polar Surface Area: 15.79 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.247

Product Information

• Purity: 95%; 95+%; 98%