4-(1H-pyrrol-3-yl)aniline

• ChemBase ID: 236515
• Molecular Formular: C10H10N2
• Molecular Mass: 158.1998
• Monoisotopic Mass: 158.08439833
• SMILES: c1(c2ccc(N)cc2)c[nH]cc1
• Canonical SMILES: Nc1ccc(cc1)c1c[nH]cc1
• InChI: InChI=1S/C10H10N2/c11-10-3-1-8(2-4-10)9-5-6-12-7-9/h1-7,12H,11H2
• InChIKey: SSQSNPRAYLAVKG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(1H-pyrrol-3-yl)aniline
• IUPAC Traditional name: 4-(1H-pyrrol-3-yl)aniline
• Synonyms: 4-(1H-pyrrol-3-yl)aniline

Database IDs

• MDL Number: MFCD22196600
• PubChem SID: 164292425
• PubChem CID: 71755729

CALCULATED PROPERTIES

• Acid pKa: 17.665945
• H Acceptors: 1
• H Donor: 2
• LogD (pH = 5.5): 1.8509985
• LogD (pH = 7.4): 1.871166
• Log P: 1.8714293
• Molar Refractivity: 50.6534 cm^3
• Polarizability: 20.219128 Å^3
• Polar Surface Area: 41.81 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 99 - 101°C
• Hydrophobicity(logP): 1.409

Product Information

• Purity: 95%