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

• ChemBase ID: 235297
• Molecular Formular: C8H10N2OS
• Molecular Mass: 182.2428
• Monoisotopic Mass: 182.05138395
• SMILES: n1c(scc1CC#N)C(OC)C
• Canonical SMILES: COC(c1scc(n1)CC#N)C
• InChI: InChI=1S/C8H10N2OS/c1-6(11-2)8-10-7(3-4-9)5-12-8/h5-6H,3H2,1-2H3
• InChIKey: NUCJKUWZYVTZIU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD21874634
• PubChem SID: 164291207
• PubChem CID: 71755476

CALCULATED PROPERTIES

• Acid pKa: 10.830742
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.231291
• LogD (pH = 7.4): 1.2311326
• Log P: 1.2312936
• Molar Refractivity: 46.5693 cm^3
• Polarizability: 17.888912 Å^3
• Polar Surface Area: 45.91 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 0.015

Product Information

• Purity: 95%