tert-butyl N-(5-formyl-1,3-thiazol-2-yl)carbamate

• ChemBase ID: 64054
• Molecular Formular: C9H12N2O3S
• Molecular Mass: 228.26818
• Monoisotopic Mass: 228.05686325
• SMILES: s1c(cnc1NC(=O)OC(C)(C)C)C=O
• Canonical SMILES: O=Cc1cnc(s1)NC(=O)OC(C)(C)C
• InChI: InChI=1S/C9H12N2O3S/c1-9(2,3)14-8(13)11-7-10-4-6(5-12)15-7/h4-5H,1-3H3,(H,10,11,13)
• InChIKey: LKFCHUSAPKBABQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: tert-butyl N-(5-formyl-1,3-thiazol-2-yl)carbamate
• IUPAC Traditional name: tert-butyl N-(5-formyl-1,3-thiazol-2-yl)carbamate
• Synonyms: tert-Butyl N-(5-Formylthiazol-2-yl)carbamate; (5-FORMYL-THIAZOL-2-YL)-CARBAMIC ACID TERT-BUTYL ESTER

Database IDs

• CAS Number: 391668-77-2
• MDL Number: MFCD09834789
• PubChem SID: 162029793
• PubChem CID: 53393345

CALCULATED PROPERTIES

• Acid pKa: 12.063879
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.0721889
• LogD (pH = 7.4): 2.0721827
• Log P: 2.0721915
• Molar Refractivity: 57.4 cm^3
• Polarizability: 21.256754 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: 97%; 98%