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

• ChemBase ID: 40867
• Molecular Formular: C7H9N3
• Molecular Mass: 135.16646
• Monoisotopic Mass: 135.0796473
• SMILES: c1(c([nH]c(c1C)C)N)C#N
• Canonical SMILES: N#Cc1c(N)[nH]c(c1C)C
• InChI: InChI=1S/C7H9N3/c1-4-5(2)10-7(9)6(4)3-8/h10H,9H2,1-2H3
• InChIKey: QZVLATXNNPVXEJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 21392-51-8
• MDL Number: MFCD00849263
• PubChem SID: 162045630
• PubChem CID: 2756391

CALCULATED PROPERTIES

• Acid pKa: 16.820955
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 0.8824656
• LogD (pH = 7.4): 0.88257253
• Log P: 0.8825739
• Molar Refractivity: 40.683 cm^3
• Polarizability: 14.536024 Å^3
• Polar Surface Area: 65.6 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 149 - 151°C; 164 - 166 °C; 164-166°C; 178-181°C
• Hydrophobicity(logP): 0.848

Safety Information

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

Product Information

• Purity: >95%; 95%; 95+%; 98%