tert-butyl N-[4-(chloromethyl)-1,3-thiazol-2-yl]carbamate

• ChemBase ID: 287509
• Molecular Formular: C9H13ClN2O2S
• Molecular Mass: 248.72972
• Monoisotopic Mass: 248.03862635
• SMILES: O=C(OC(C)(C)C)Nc1nc(CCl)cs1
• Canonical SMILES: ClCc1csc(n1)NC(=O)OC(C)(C)C
• InChI: InChI=1S/C9H13ClN2O2S/c1-9(2,3)14-8(13)12-7-11-6(4-10)5-15-7/h5H,4H2,1-3H3,(H,11,12,13)
• InChIKey: NYMXQKNNEPFDPR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: tert-butyl N-[4-(chloromethyl)-1,3-thiazol-2-yl]carbamate
• IUPAC Traditional name: tert-butyl N-[4-(chloromethyl)-1,3-thiazol-2-yl]carbamate
• Synonyms: tert-Butyl (4-(chloromethyl)thiazol-2-yl)carbamate

Database IDs

• CAS Number: 892952-70-4
• PubChem SID: 180673040
• PubChem CID: 45117840

CALCULATED PROPERTIES

• Acid pKa: 12.109353
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.895951
• LogD (pH = 7.4): 2.8959556
• Log P: 2.8959637
• Molar Refractivity: 60.3766 cm^3
• Polarizability: 23.012465 Å^3
• Polar Surface Area: 51.22 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%