tert-butyl N-(4-formyl-1,3-thiazol-2-yl)carbamate

• ChemBase ID: 66572
• Molecular Formular: C9H12N2O3S
• Molecular Mass: 228.26818
• Monoisotopic Mass: 228.05686325
• SMILES: s1c(nc(c1)C=O)NC(=O)OC(C)(C)C
• Canonical SMILES: O=Cc1csc(n1)NC(=O)OC(C)(C)C
• InChI: InChI=1S/C9H12N2O3S/c1-9(2,3)14-8(13)11-7-10-6(4-12)5-15-7/h4-5H,1-3H3,(H,10,11,13)
• InChIKey: WJJQIZYBOFGKLA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: tert-butyl N-(4-formyl-1,3-thiazol-2-yl)carbamate
• IUPAC Traditional name: tert-butyl N-(4-formyl-1,3-thiazol-2-yl)carbamate
• Synonyms: N-Boc-2-Amino-4-formylthiazole; (4-FORMYLTHIAZOL-2-YL)CARBAMIC ACID TERT-BUTYL ESTER

Database IDs

• CAS Number: 494769-34-5
• MDL Number: MFCD08275704
• PubChem SID: 162032309
• PubChem CID: 23138686

CALCULATED PROPERTIES

• Acid pKa: 12.0937
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.6142943
• LogD (pH = 7.4): 2.614287
• Log P: 2.6142952
• Molar Refractivity: 57.2307 cm^3
• Polarizability: 21.25369 Å^3
• Polar Surface Area: 68.29 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95+%; 98%