6-methyl-2-(pyrrolidin-1-yl)pyridine-3-carbonitrile

• ChemBase ID: 263783
• Molecular Formular: C11H13N3
• Molecular Mass: 187.24102
• Monoisotopic Mass: 187.11094743
• SMILES: c1(c(C#N)ccc(n1)C)N1CCCC1
• Canonical SMILES: N#Cc1ccc(nc1N1CCCC1)C
• InChI: InChI=1S/C11H13N3/c1-9-4-5-10(8-12)11(13-9)14-6-2-3-7-14/h4-5H,2-3,6-7H2,1H3
• InChIKey: GABFCISJCPSYJX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-methyl-2-(pyrrolidin-1-yl)pyridine-3-carbonitrile
• IUPAC Traditional name: 6-methyl-2-(pyrrolidin-1-yl)pyridine-3-carbonitrile
• Synonyms: 6-methyl-2-(pyrrolidin-1-yl)pyridine-3-carbonitrile

Database IDs

• MDL Number: MFCD13196167
• PubChem SID: 164319693
• PubChem CID: 45792419

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.846456
• LogD (pH = 7.4): 1.8512768
• Log P: 1.8513386
• Molar Refractivity: 56.4973 cm^3
• Polarizability: 20.80237 Å^3
• Polar Surface Area: 39.92 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 74 - 76°C
• Hydrophobicity(logP): 1.602

Product Information

• Purity: 95%