2-amino-5-butyl-4-methyl-1H-pyrrole-3-carbonitrile

• ChemBase ID: 65735
• Molecular Formular: C10H15N3
• Molecular Mass: 177.2462
• Monoisotopic Mass: 177.1265975
• SMILES: c1(c(c(c([nH]1)CCCC)C)C#N)N
• Canonical SMILES: CCCCc1[nH]c(c(c1C)C#N)N
• InChI: InChI=1S/C10H15N3/c1-3-4-5-9-7(2)8(6-11)10(12)13-9/h13H,3-5,12H2,1-2H3
• InChIKey: TXRRQGXSZLWHID-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-amino-5-butyl-4-methyl-1H-pyrrole-3-carbonitrile
• IUPAC Traditional name: 2-amino-5-butyl-4-methyl-1H-pyrrole-3-carbonitrile
• Synonyms: 2-Amino-5-butyl-4-methyl-1H-pyrrole-3-carbonitrile

Database IDs

• CAS Number: 1227958-01-1
• MDL Number: MFCD22199253
• PubChem SID: 162031474
• PubChem CID: 71299180

CALCULATED PROPERTIES

• Acid pKa: 16.661709
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 2.2941492
• LogD (pH = 7.4): 2.2942326
• Log P: 2.2942336
• Molar Refractivity: 54.409 cm^3
• Polarizability: 20.058867 Å^3
• Polar Surface Area: 65.6 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 97%