2-[4-(2,3-dihydro-1,4-benzodioxin-6-yl)-1,3-thiazol-2-yl]acetonitrile

• ChemBase ID: 102000
• Molecular Formular: C13H10N2O2S
• Molecular Mass: 258.2957
• Monoisotopic Mass: 258.04629857
• SMILES: n1c(csc1CC#N)c1cc2c(OCCO2)cc1
• Canonical SMILES: N#CCc1scc(n1)c1ccc2c(c1)OCCO2
• InChI: InChI=1S/C13H10N2O2S/c14-4-3-13-15-10(8-18-13)9-1-2-11-12(7-9)17-6-5-16-11/h1-2,7-8H,3,5-6H2
• InChIKey: CFGMGRLIFAVVMY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[4-(2,3-dihydro-1,4-benzodioxin-6-yl)-1,3-thiazol-2-yl]acetonitrile
• IUPAC Traditional name: 2-[4-(2,3-dihydro-1,4-benzodioxin-6-yl)-1,3-thiazol-2-yl]acetonitrile
• Synonyms: 2-[4-(2,3-dihydro-1,4-benzodioxin-6-yl)-1,3-thiazol-2-yl]acetonitrile

Database IDs

• CAS Number: 499771-17-4
• MDL Number: MFCD01765461
• PubChem SID: 162089208
• PubChem CID: 2747291

CALCULATED PROPERTIES

• Acid pKa: 11.072059
• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 2.251484
• LogD (pH = 7.4): 2.2513964
• Log P: 2.251489
• Molar Refractivity: 66.7521 cm^3
• Polarizability: 26.883179 Å^3
• Polar Surface Area: 55.14 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 97%