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

• ChemBase ID: 112933
• Molecular Formular: C6H7N3
• Molecular Mass: 121.13988
• Monoisotopic Mass: 121.06399724
• SMILES: c1(n(cc(c1)C#N)C)N
• Canonical SMILES: N#Cc1cn(c(c1)N)C
• InChI: InChI=1S/C6H7N3/c1-9-4-5(3-7)2-6(9)8/h2,4H,8H2,1H3
• InChIKey: OAZQYILEWTZDER-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-amino-1-methyl-1H-pyrrole-3-carbonitrile
• IUPAC Traditional name: 5-amino-1-methylpyrrole-3-carbonitrile
• Synonyms: 5-amino-1-methyl-1H-pyrrole-3-carbonitrile

Database IDs

• CAS Number: 159831-30-8
• MDL Number: MFCD18810288
• PubChem SID: 162097582
• PubChem CID: 10103164

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 0.39005136
• LogD (pH = 7.4): 0.3932266
• Log P: 0.39326724
• Molar Refractivity: 35.3888 cm^3
• Polarizability: 12.7707205 Å^3
• Polar Surface Area: 54.74 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 67 - 69 °C

Safety Information

• Storage Condition: Store under N2, Hygroscopic

Product Information

• Purity: >97%