6-(2-aminopropan-2-yl)pyridine-2-carbonitrile hydrochloride

• ChemBase ID: 290012
• Molecular Formular: C9H12ClN3
• Molecular Mass: 197.66468
• Monoisotopic Mass: 197.07197508
• SMILES: N#Cc1nc(C(C)(N)C)ccc1.Cl
• Canonical SMILES: N#Cc1cccc(n1)C(N)(C)C.Cl
• InChI: InChI=1S/C9H11N3.ClH/c1-9(2,11)8-5-3-4-7(6-10)12-8;/h3-5H,11H2,1-2H3;1H
• InChIKey: CXAJUSGXDCRAHY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-(2-aminopropan-2-yl)pyridine-2-carbonitrile hydrochloride
• IUPAC Traditional name: 6-(2-aminopropan-2-yl)pyridine-2-carbonitrile hydrochloride
• Synonyms: 6-(2-Aminopropan-2-yl)picolinonitrile hydrochloride

Database IDs

• CAS Number: 1192356-22-1
• PubChem SID: 180675543
• PubChem CID: 66570671

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -1.6896001
• LogD (pH = 7.4): -0.3534831
• Log P: 1.2062904
• Molar Refractivity: 46.4091 cm^3
• Polarizability: 18.315773 Å^3
• Polar Surface Area: 62.7 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%