2-[(propan-2-yl)amino]pyridine-3-carbonitrile

• ChemBase ID: 274434
• Molecular Formular: C9H11N3
• Molecular Mass: 161.20374
• Monoisotopic Mass: 161.09529737
• SMILES: c1(c(C#N)cccn1)NC(C)C
• Canonical SMILES: N#Cc1cccnc1NC(C)C
• InChI: InChI=1S/C9H11N3/c1-7(2)12-9-8(6-10)4-3-5-11-9/h3-5,7H,1-2H3,(H,11,12)
• InChIKey: GTFMJXOQGAWSJU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[(propan-2-yl)amino]pyridine-3-carbonitrile
• IUPAC Traditional name: 2-(isopropylamino)pyridine-3-carbonitrile
• Synonyms: 2-(propan-2-ylamino)pyridine-3-carbonitrile

Database IDs

• MDL Number: MFCD09939041
• PubChem SID: 164330344
• PubChem CID: 10441977

CALCULATED PROPERTIES

• Acid pKa: 18.300192
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.450949
• LogD (pH = 7.4): 1.4522713
• Log P: 1.4522883
• Molar Refractivity: 49.2974 cm^3
• Polarizability: 17.925089 Å^3
• Polar Surface Area: 48.71 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.691

Product Information

• Purity: 95%