5-bromo-1-[(4-methoxyphenyl)methyl]-1H-pyrrole-2-carbaldehyde

• ChemBase ID: 292014
• Molecular Formular: C13H12BrNO2
• Molecular Mass: 294.14388
• Monoisotopic Mass: 293.00514063
• SMILES: O=Cc1ccc(Br)n1Cc1ccc(OC)cc1
• Canonical SMILES: COc1ccc(cc1)Cn1c(Br)ccc1C=O
• InChI: InChI=1S/C13H12BrNO2/c1-17-12-5-2-10(3-6-12)8-15-11(9-16)4-7-13(15)14/h2-7,9H,8H2,1H3
• InChIKey: VVFQWAQBFJMECR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-bromo-1-[(4-methoxyphenyl)methyl]-1H-pyrrole-2-carbaldehyde
• IUPAC Traditional name: 5-bromo-1-[(4-methoxyphenyl)methyl]pyrrole-2-carbaldehyde
• Synonyms: 5-Bromo-1-(4-methoxybenzyl)-1H-pyrrole-2-carbaldehyde

Database IDs

• CAS Number: 1133116-27-4
• MDL Number: MFCD11855943
• PubChem SID: 180677545
• PubChem CID: 46739400

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.9452195
• LogD (pH = 7.4): 2.9452195
• Log P: 2.9452195
• Molar Refractivity: 70.6556 cm^3
• Polarizability: 26.632315 Å^3
• Polar Surface Area: 31.23 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%