2-[2-(dimethylamino)-1,3-thiazol-4-yl]acetonitrile

• ChemBase ID: 253533
• Molecular Formular: C7H9N3S
• Molecular Mass: 167.23146
• Monoisotopic Mass: 167.0517183
• SMILES: c1(nc(cs1)CC#N)N(C)C
• Canonical SMILES: CN(c1scc(n1)CC#N)C
• InChI: InChI=1S/C7H9N3S/c1-10(2)7-9-6(3-4-8)5-11-7/h5H,3H2,1-2H3
• InChIKey: BKOZAPBDIGYVCW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[2-(dimethylamino)-1,3-thiazol-4-yl]acetonitrile
• IUPAC Traditional name: 2-[2-(dimethylamino)-1,3-thiazol-4-yl]acetonitrile
• Synonyms: [2-(dimethylamino)-1,3-thiazol-4-yl]acetonitrile

Database IDs

• MDL Number: MFCD09403619
• PubChem SID: 164309443
• PubChem CID: 25323639

CALCULATED PROPERTIES

• Acid pKa: 11.452765
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.5057939
• LogD (pH = 7.4): 1.5058404
• Log P: 1.50588
• Molar Refractivity: 45.0832 cm^3
• Polarizability: 16.477966 Å^3
• Polar Surface Area: 39.92 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 0.665

Product Information

• Purity: 95%