5-amino-1-benzyl-1H-pyrrole-3-carbonitrile

• ChemBase ID: 66023
• Molecular Formular: C12H11N3
• Molecular Mass: 197.23584
• Monoisotopic Mass: 197.09529737
• SMILES: n1(c(cc(c1)C#N)N)Cc1ccccc1
• Canonical SMILES: N#Cc1cn(c(c1)N)Cc1ccccc1
• InChI: InChI=1S/C12H11N3/c13-7-11-6-12(14)15(9-11)8-10-4-2-1-3-5-10/h1-6,9H,8,14H2
• InChIKey: ZUOZGUFYGQOOHF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-amino-1-benzyl-1H-pyrrole-3-carbonitrile
• IUPAC Traditional name: 5-amino-1-benzylpyrrole-3-carbonitrile
• Synonyms: 5-Amino-1-benzyl-1H-pyrrole-3-carbonitrile

Database IDs

• MDL Number: MFCD20700824
• PubChem SID: 162031762
• PubChem CID: 5325262

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.1153173
• LogD (pH = 7.4): 2.1177099
• Log P: 2.1177404
• Molar Refractivity: 60.0014 cm^3
• Polarizability: 22.37018 Å^3
• Polar Surface Area: 54.74 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 54 - 56 °C; 54-56°C

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%