1-(2H3)methyl-1H-pyrrole

• ChemBase ID: 174235
• Molecular Formular: C5H7N
• Molecular Mass: 81.11578
• Monoisotopic Mass: 81.05784923
• SMILES: c1cccn1C
• Canonical SMILES: Cn1cccc1
• InChI: InChI=1S/C5H7N/c1-6-4-2-3-5-6/h2-5H,1H3
• InChIKey: OXHNLMTVIGZXSG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(^2H₃)methyl-1H-pyrrole
• IUPAC Traditional name: 1-(^2H₃)methylpyrrole
• Synonyms: 1-Methyl-d3-1H-pyrrole; 1-Methyl-d3-pyrrole; N-Methyl-d3-pyrrole

Database IDs

• CAS Number: 20687-13-2
• PubChem SID: 164230145
• PubChem CID: 46782306

CALCULATED PROPERTIES

• H Acceptors: 0
• H Donor: 0
• LogD (pH = 5.5): 1.276806
• LogD (pH = 7.4): 1.276806
• Log P: 1.276806
• Molar Refractivity: 25.7135 cm^3
• Polarizability: 9.891603 Å^3
• Polar Surface Area: 4.93 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Chloroform; Dichloromethane; Ethyl Acetate; Methanol
• Apperance: Pale Brown Liquid
• Boiling Point: 110-112°C

Safety Information

• Storage Condition: Refrigerator