5-methoxy-2-(1H-pyrrol-1-yl)aniline

• ChemBase ID: 42436
• Molecular Formular: C11H12N2O
• Molecular Mass: 188.22578
• Monoisotopic Mass: 188.09496301
• SMILES: n1(c2c(cc(cc2)OC)N)cccc1
• Canonical SMILES: COc1ccc(c(c1)N)n1cccc1
• InChI: InChI=1S/C11H12N2O/c1-14-9-4-5-11(10(12)8-9)13-6-2-3-7-13/h2-8H,12H2,1H3
• InChIKey: LKSVZBCORDEARF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-methoxy-2-(1H-pyrrol-1-yl)aniline
• IUPAC Traditional name: 5-methoxy-2-(pyrrol-1-yl)aniline
• Synonyms: 5-Methoxy-2-(1H-pyrrol-1-yl)aniline

Database IDs

• CAS Number: 59194-26-2
• MDL Number: MFCD00047063
• PubChem SID: 162047199
• PubChem CID: 2764415

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.9222709
• LogD (pH = 7.4): 1.9478313
• Log P: 1.9481672
• Molar Refractivity: 66.974 cm^3
• Polarizability: 21.979742 Å^3
• Polar Surface Area: 40.18 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 41 - 43 °C; 41-43°C

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%; 95+%