methyl 4-bromo-1-methyl-1H-pyrrole-2-carboxylate

• ChemBase ID: 39937
• Molecular Formular: C7H8BrNO2
• Molecular Mass: 218.04792
• Monoisotopic Mass: 216.9738405
• SMILES: c1(n(cc(c1)Br)C)C(=O)OC
• Canonical SMILES: Cn1cc(cc1C(=O)OC)Br
• InChI: InChI=1S/C7H8BrNO2/c1-9-4-5(8)3-6(9)7(10)11-2/h3-4H,1-2H3
• InChIKey: XYZFZMSLKMPMGW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 4-bromo-1-methyl-1H-pyrrole-2-carboxylate
• IUPAC Traditional name: methyl 4-bromo-1-methylpyrrole-2-carboxylate
• Synonyms: Methyl 4-bromo-1-methyl-1H-pyrrole-2-carboxylate

Database IDs

• CAS Number: 1196-90-3
• MDL Number: MFCD08275077
• PubChem SID: 161003244
• PubChem CID: 11424498

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 1.9690367
• LogD (pH = 7.4): 1.9690367
• Log P: 1.9690367
• Molar Refractivity: 45.2391 cm^3
• Polarizability: 17.202497 Å^3
• Polar Surface Area: 31.23 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 63 - 65 °C; 63-65°C

Safety Information

• Storage Warning: IRRITANT; Irritant
• TSCA Listed: false

Product Information

• Purity: >95%; >97%; 98%