tert-butyl N-(4-{[methoxy(methyl)amino]methyl}-1,3-thiazol-2-yl)carbamate

• ChemBase ID: 50937
• Molecular Formular: C11H19N3O3S
• Molecular Mass: 273.35186
• Monoisotopic Mass: 273.11471248
• SMILES: c1(nc(cs1)CN(OC)C)NC(=O)OC(C)(C)C
• Canonical SMILES: CON(Cc1csc(n1)NC(=O)OC(C)(C)C)C
• InChI: InChI=1S/C11H19N3O3S/c1-11(2,3)17-10(15)13-9-12-8(7-18-9)6-14(4)16-5/h7H,6H2,1-5H3,(H,12,13,15)
• InChIKey: UAIVSSZGUDIGPN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: tert-butyl N-(4-{[methoxy(methyl)amino]methyl}-1,3-thiazol-2-yl)carbamate
• IUPAC Traditional name: tert-butyl N-(4-{[methoxy(methyl)amino]methyl}-1,3-thiazol-2-yl)carbamate
• Synonyms: {4-[(Methoxy-methyl-amino)-methyl]-thiazol-2-yl}-carbamic acid tert-butyl ester

Database IDs

• CAS Number: 1100350-49-9
• MDL Number: MFCD11982863
• PubChem SID: 162055700
• PubChem CID: 43819142

CALCULATED PROPERTIES

• Acid pKa: 12.108981
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 1.8631705
• LogD (pH = 7.4): 1.8631752
• Log P: 1.8631834
• Molar Refractivity: 70.0046 cm^3
• Polarizability: 27.03518 Å^3
• Polar Surface Area: 63.69 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false