2-amino-1-(4-hydroxyphenyl)-4,5-dimethyl-1H-pyrrole-3-carbonitrile

• ChemBase ID: 253157
• Molecular Formular: C13H13N3O
• Molecular Mass: 227.26182
• Monoisotopic Mass: 227.10586205
• SMILES: c1(c(c(c(n1c1ccc(cc1)O)C)C)C#N)N
• Canonical SMILES: N#Cc1c(N)n(c(c1C)C)c1ccc(cc1)O
• InChI: InChI=1S/C13H13N3O/c1-8-9(2)16(13(15)12(8)7-14)10-3-5-11(17)6-4-10/h3-6,17H,15H2,1-2H3
• InChIKey: ORLWWXAAGUIXEC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-amino-1-(4-hydroxyphenyl)-4,5-dimethyl-1H-pyrrole-3-carbonitrile
• IUPAC Traditional name: 2-amino-1-(4-hydroxyphenyl)-4,5-dimethylpyrrole-3-carbonitrile
• Synonyms: 2-amino-1-(4-hydroxyphenyl)-4,5-dimethyl-1H-pyrrole-3-carbonitrile

Database IDs

• MDL Number: MFCD08729224
• PubChem SID: 164309067
• PubChem CID: 16227660

CALCULATED PROPERTIES

• Acid pKa: 10.762758
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 1.7335807
• LogD (pH = 7.4): 1.7334119
• Log P: 1.7336
• Molar Refractivity: 77.6575 cm^3
• Polarizability: 25.410583 Å^3
• Polar Surface Area: 74.97 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.747

Product Information

• Purity: 95%