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

• ChemBase ID: 53468
• Molecular Formular: C8H12N2O2S
• Molecular Mass: 200.25808
• Monoisotopic Mass: 200.06194863
• SMILES: c1(NC(=O)OC(C)(C)C)nccs1
• Canonical SMILES: O=C(OC(C)(C)C)Nc1nccs1
• InChI: InChI=1S/C8H12N2O2S/c1-8(2,3)12-7(11)10-6-9-4-5-13-6/h4-5H,1-3H3,(H,9,10,11)
• InChIKey: NCJXQSNROJRSSL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: tert-butyl N-(1,3-thiazol-2-yl)carbamate
• IUPAC Traditional name: tert-butyl N-(1,3-thiazol-2-yl)carbamate
• Synonyms: tert-Butyl N-(1,3-thiazol-2-yl)carbamate; 2-(Boc-amino)thiazole; tert-Butyl thiazol-2-ylcarbamate; N-Boc-2-aminothiazole; TERT-BUTYL THIAZOL-2-YLCARBAMATE; tert-Butyl (2-thiazolyl)carbamate; 2-(Boc-amino)thiazole; 2-(Boc-氨基)噻唑; 噻唑-2-基氨基甲酸叔丁酯; N-Boc-2-氨基噻唑

Database IDs

• CAS Number: 170961-15-6
• MDL Number: MFCD09038327
• PubChem SID: 162058231
• PubChem CID: 11858898

CALCULATED PROPERTIES

• Acid pKa: 12.118458
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.2271879
• LogD (pH = 7.4): 2.227241
• Log P: 2.2272499
• Molar Refractivity: 51.0319 cm^3
• Polarizability: 19.290127 Å^3
• Polar Surface Area: 51.22 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 180-185 °C; 180-185°C

Safety Information

• Storage Warning: IRRITANT
• European Hazard Symbols: X; Harmful (Xn)
• German water hazard class: 3
• Risk Statements: 22-43
• Safety Statements: 24-37-60; 36/37
• TSCA Listed: false; 否
• GHS Pictograms: GHS06; GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H301-H317; H302-H317
• GHS Precautionary statements: P261-P301+P310-P302+P352-P321-P405-P501; P280

Product Information

• Purity: >95%; 95%; 97%; 98%
• Empirical Formula (Hill Notation): C8H12N2O2S

DETAILS

Sigma Aldrich - 723649

Packaging
1 g in glass bottle