tert-butyl N-[5-(chloromethyl)-1,3-thiazol-2-yl]carbamate

• ChemBase ID: 814364
• Molecular Formular: C9H13ClN2O2S
• Molecular Mass: 248.72972
• Monoisotopic Mass: 248.03862635
• SMILES: N(C(=O)OC(C)(C)C)c1sc(cn1)CCl
• Canonical SMILES: ClCc1cnc(s1)NC(=O)OC(C)(C)C
• InChI: InChI=1S/C9H13ClN2O2S/c1-9(2,3)14-8(13)12-7-11-5-6(4-10)15-7/h5H,4H2,1-3H3,(H,11,12,13)
• InChIKey: UAGNZCPWLXIFTO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: tert-butyl N-[5-(chloromethyl)-1,3-thiazol-2-yl]carbamate
• IUPAC Traditional name: tert-butyl N-[5-(chloromethyl)-1,3-thiazol-2-yl]carbamate
• Synonyms: tert-butyl 5-(chloromethyl)thiazol-2-ylcarbamate

Database IDs

• CAS Number: 1001420-96-7

CALCULATED PROPERTIES

• Acid pKa: 12.1088505
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.9469047
• LogD (pH = 7.4): 2.9469228
• Log P: 2.9469314
• Molar Refractivity: 60.6829 cm^3
• Polarizability: 23.013987 Å^3
• Polar Surface Area: 51.22 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%