2-amino-1-benzyl-4,5-dimethyl-1H-pyrrole-3-carbonitrile

• ChemBase ID: 39751
• Molecular Formular: C14H15N3
• Molecular Mass: 225.289
• Monoisotopic Mass: 225.1265975
• SMILES: n1(c(c(c(c1C)C)C#N)N)Cc1ccccc1
• Canonical SMILES: N#Cc1c(N)n(c(c1C)C)Cc1ccccc1
• InChI: InChI=1S/C14H15N3/c1-10-11(2)17(14(16)13(10)8-15)9-12-6-4-3-5-7-12/h3-7H,9,16H2,1-2H3
• InChIKey: RJDOFGRDZKVLTM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-amino-1-benzyl-4,5-dimethyl-1H-pyrrole-3-carbonitrile
• IUPAC Traditional name: 2-amino-1-benzyl-4,5-dimethylpyrrole-3-carbonitrile
• Synonyms: 2-Amino-1-benzyl-4,5-dimethyl-1H-pyrrole-3-carbonitrile

Database IDs

• CAS Number: 55817-72-6
• MDL Number: MFCD01935932
• PubChem SID: 161003058
• PubChem CID: 2763308

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.830672
• LogD (pH = 7.4): 2.8307223
• Log P: 2.830723
• Molar Refractivity: 70.1923 cm^3
• Polarizability: 25.901167 Å^3
• Polar Surface Area: 54.74 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 152 - 155 °C; 152-155°C

Safety Information

• Storage Condition: Store under N2
• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%