2-(dimethylamino)-2-(1-methyl-1H-pyrrol-2-yl)acetonitrile

• ChemBase ID: 39612
• Molecular Formular: C9H13N3
• Molecular Mass: 163.21962
• Monoisotopic Mass: 163.11094743
• SMILES: c1(C(N(C)C)C#N)n(ccc1)C
• Canonical SMILES: N#CC(c1cccn1C)N(C)C
• InChI: InChI=1S/C9H13N3/c1-11(2)9(7-10)8-5-4-6-12(8)3/h4-6,9H,1-3H3
• InChIKey: JVCIARZKPVHKKX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(dimethylamino)-2-(1-methyl-1H-pyrrol-2-yl)acetonitrile
• IUPAC Traditional name: 2-(dimethylamino)-2-(1-methylpyrrol-2-yl)acetonitrile
• Synonyms: 2-(dimethylamino)-2-(1-methyl-1H-pyrrol-2-yl)acetonitrile; 2-(Dimethylamino)-2-(1-methyl-1H-pyrrol-2-yl)-acetonitrile; (dimethylamino)(1-methyl-1H-pyrrol-2-yl)acetonitrile

Database IDs

• CAS Number: 117068-07-2
• MDL Number: MFCD00231710
• PubChem SID: 161002919
• PubChem CID: 2765018

CALCULATED PROPERTIES

• Acid pKa: 14.695819
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 0.83065146
• LogD (pH = 7.4): 0.88534844
• Log P: 0.88609236
• Molar Refractivity: 48.9429 cm^3
• Polarizability: 18.525171 Å^3
• Polar Surface Area: 31.96 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 39-41°C
• Boiling Point: 110 °C @ 5mm Hg; 110°C/5mm
• Partition Coefficient: 0.85

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%; 95+%