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

• ChemBase ID: 64053
• Molecular Formular: C9H14N2O3S
• Molecular Mass: 230.28406
• Monoisotopic Mass: 230.07251332
• SMILES: s1c(cnc1NC(=O)OC(C)(C)C)CO
• Canonical SMILES: OCc1cnc(s1)NC(=O)OC(C)(C)C
• InChI: InChI=1S/C9H14N2O3S/c1-9(2,3)14-8(13)11-7-10-4-6(5-12)15-7/h4,12H,5H2,1-3H3,(H,10,11,13)
• InChIKey: LCXINUDSGSPWRO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 1001419-37-9
• MDL Number: MFCD16877433
• PubChem SID: 162029792
• PubChem CID: 53397352

CALCULATED PROPERTIES

• Acid pKa: 12.095065
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 1.5923191
• LogD (pH = 7.4): 1.5923308
• Log P: 1.5923394
• Molar Refractivity: 57.6319 cm^3
• Polarizability: 21.792353 Å^3
• Polar Surface Area: 71.45 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 97%