4-(1H-pyrrol-2-yl)aniline

• ChemBase ID: 244816
• Molecular Formular: C10H10N2
• Molecular Mass: 158.1998
• Monoisotopic Mass: 158.08439833
• SMILES: c1([nH]ccc1)c1ccc(N)cc1
• Canonical SMILES: Nc1ccc(cc1)c1ccc[nH]1
• InChI: InChI=1S/C10H10N2/c11-9-5-3-8(4-6-9)10-2-1-7-12-10/h1-7,12H,11H2
• InChIKey: TUUPLQXULVWLHN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(1H-pyrrol-2-yl)aniline
• IUPAC Traditional name: 4-(1H-pyrrol-2-yl)aniline
• Synonyms: 4-(1H-pyrrol-2-yl)aniline

Database IDs

• MDL Number: MFCD02823695
• PubChem SID: 164300726
• PubChem CID: 15050186

CALCULATED PROPERTIES

• Acid pKa: 16.80243
• H Acceptors: 1
• H Donor: 2
• LogD (pH = 5.5): 1.7532254
• LogD (pH = 7.4): 1.7909278
• Log P: 1.7914305
• Molar Refractivity: 50.5309 cm^3
• Polarizability: 20.210873 Å^3
• Polar Surface Area: 41.81 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 120 - 122°C
• Hydrophobicity(logP): 1.619

Product Information

• Purity: 95%