3-methyl-1H-pyrrole

• ChemBase ID: 1699
• Molecular Formular: C5H7N
• Molecular Mass: 81.11578
• Monoisotopic Mass: 81.05784923
• SMILES: Cc1cc[nH]c1
• Canonical SMILES: Cc1c[nH]cc1
• InChI: InChI=1S/C5H7N/c1-5-2-3-6-4-5/h2-4,6H,1H3
• InChIKey: FEKWWZCCJDUWLY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-methyl-1H-pyrrole
• IUPAC Traditional name: 3-methylpyrrole
• Synonyms: 3-Methylpyrrole; 3-methyl-1H-pyrrole; 5-Methylpyrrole; 3-甲基吡咯

Database IDs

• CAS Number: 616-43-3
• MDL Number: MFCD00083419
• PubChem SID: 46508647; 24896984; 160965156
• PubChem CID: 12023

CALCULATED PROPERTIES

JChem

• Acid pKa: 18.083704
• H Acceptors: 0
• H Donor: 1
• LogD (pH = 5.5): 1.5665513
• LogD (pH = 7.4): 1.5665513
• Log P: 1.5665513
• Molar Refractivity: 25.858 cm^3
• Polarizability: 9.809906 Å^3
• Polar Surface Area: 15.79 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

ALOGPS 2.1

• Log P: 1.11
• LOG S: 0.53
• Solubility (Water): 2.76e+02 g/l

PROPERTIES

Physical Property

• Apperance: yellow liquid
• Hydrophobicity(logP): 1.247

Safety Information

• European Hazard Symbols: Irritant (Xi)
• UN Number: 1993
• German water hazard class: 3
• Hazard Class: 3
• Packing Group: 3
• Risk Statements: 36/37/38
• Safety Statements: 26-36
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305 + P351 + P338
• Personal Protective Equipment: Eyeshields, full-face respirator (US), Gloves, multi-purpose combination respirator cartridge (US), type ABEK (EN14387) respirator filter
• RID/ADR: UN 1993 3/PG 3
• Storage Temperature: -20°C

Product Information

• Purity: 95%; 95+%; 98%
• Empirical Formula (Hill Notation): C5H7N

DETAILS

DrugBank - DB01932

Drug information: experimental

Sigma Aldrich - M5156

Packaging
250 mg in glass bottle
Packaged under argon