2-amino-4-(4-phenoxyphenyl)-1H-pyrrole-3-carbonitrile

• ChemBase ID: 118822
• Molecular Formular: C17H13N3O
• Molecular Mass: 275.30462
• Monoisotopic Mass: 275.10586205
• SMILES: c1(c(c[nH]c1N)c1ccc(Oc2ccccc2)cc1)C#N
• Canonical SMILES: N#Cc1c(N)[nH]cc1c1ccc(cc1)Oc1ccccc1
• InChI: InChI=1S/C17H13N3O/c18-10-15-16(11-20-17(15)19)12-6-8-14(9-7-12)21-13-4-2-1-3-5-13/h1-9,11,20H,19H2
• InChIKey: BMCRLJVEFBZFJC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-amino-4-(4-phenoxyphenyl)-1H-pyrrole-3-carbonitrile
• IUPAC Traditional name: 2-amino-4-(4-phenoxyphenyl)-1H-pyrrole-3-carbonitrile
• Synonyms: 2-amino-4-(4-phenoxyphenyl)-1H-pyrrole-3-carbonitrile

Database IDs

• CAS Number: 1199589-61-1
• MDL Number: MFCD14584888
• PubChem SID: 162102863
• PubChem CID: 45505677

CALCULATED PROPERTIES

• Acid pKa: 15.672207
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 3.3170817
• LogD (pH = 7.4): 3.3171034
• Log P: 3.3171036
• Molar Refractivity: 81.8691 cm^3
• Polarizability: 32.33128 Å^3
• Polar Surface Area: 74.83 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 3.799

Product Information

• Purity: 95+%