5-amino-1-tert-butyl-1H-pyrrole-3-carbonitrile

• ChemBase ID: 44030
• Molecular Formular: C9H13N3
• Molecular Mass: 163.21962
• Monoisotopic Mass: 163.11094743
• SMILES: n1(c(cc(c1)C#N)N)C(C)(C)C
• Canonical SMILES: N#Cc1cn(c(c1)N)C(C)(C)C
• InChI: InChI=1S/C9H13N3/c1-9(2,3)12-6-7(5-10)4-8(12)11/h4,6H,11H2,1-3H3
• InChIKey: HPWLCRFUNOGQMD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-amino-1-tert-butyl-1H-pyrrole-3-carbonitrile
• IUPAC Traditional name: 5-amino-1-tert-butylpyrrole-3-carbonitrile
• Synonyms: 5-Amino-1-(tert-butyl)-1H-pyrrole-3-carbonitrile; 5-amino-1-tert-butyl-1H-pyrrole-3-carbonitrile; 2-Amino-1-(tert-butyl)-4-cyano-1H-pyrrole

Database IDs

• CAS Number: 269726-49-0
• MDL Number: MFCD11846194
• PubChem SID: 162048793
• PubChem CID: 10313261

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.4449052
• LogD (pH = 7.4): 1.4471976
• Log P: 1.4472269
• Molar Refractivity: 49.1944 cm^3
• Polarizability: 18.291159 Å^3
• Polar Surface Area: 54.74 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 105 - 107°C; 115 - 117 °C; 115-117°C
• Hydrophobicity(logP): 1.451

Safety Information

• Storage Warning: Harmful/Irritant; IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%; 95%; 95+%