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

• ChemBase ID: 64153
• Molecular Formular: C20H38N2O2SSn
• Molecular Mass: 489.29392
• Monoisotopic Mass: 490.16759347
• SMILES: s1c(ncc1[Sn](CCCC)(CCCC)CCCC)NC(=O)OC(C)(C)C
• Canonical SMILES: CCCC[Sn](c1cnc(s1)NC(=O)OC(C)(C)C)(CCCC)CCCC
• InChI: InChI=1S/C8H11N2O2S.3C4H9.Sn/c1-8(2,3)12-7(11)10-6-9-4-5-13-6;3*1-3-4-2;/h4H,1-3H3,(H,9,10,11);3*1,3-4H2,2H3
• InChIKey: WBQYLGCBVADFPD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: tert-butyl N-[5-(tributylstannyl)-1,3-thiazol-2-yl]carbamate
• IUPAC Traditional name: tert-butyl N-[5-(tributylstannyl)-1,3-thiazol-2-yl]carbamate
• Synonyms: {2-[(tert-Butoxycarbonyl)amino]-1,3-thiazol-5-yl}tributylstannane; tert-Butyl [5-(tributylstannyl)-1,3-thiazol-2-yl]carbamate; 2-Amino-5-(tributylstannyl)-1,3-thiazole, 2-BOC protected; tert-Butyl-5-(tributylstannyl)thiazol-2-ylcarbamate; 2-(N-Boc-amino)-5-(tributylstannyl)thiazole; 2-(N-Boc)-5-(tributylstannyl)thiazole

Database IDs

• CAS Number: 243972-26-1
• MDL Number: MFCD07787377
• PubChem SID: 162029892
• PubChem CID: 2763269

CALCULATED PROPERTIES

• Acid pKa: 12.132428
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 5.0996413
• LogD (pH = 7.4): 5.09979
• Log P: 5.0998
• Molar Refractivity: 108.0238 cm^3
• Polarizability: 46.740776 Å^3
• Polar Surface Area: 51.22 Å^2
• Rotatable Bonds: 13
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Melting Point: 78-86 °C; 78-86°C

Safety Information

• Storage Warning: IRRITANT; Toxic/Harmful/Irritant/Moisture Sensitive/Keep Cold/Store under Argon
• European Hazard Symbols: Nature polluting (N); Toxic (T)
• German water hazard class: 3
• Risk Statements: 21-25-36/38-48/23/25-50/53
• Safety Statements: 36/37/39-45-60-61
• TSCA Listed: false
• GHS Pictograms: GHS06; GHS08; GHS09
• GHS Signal Word: Danger
• GHS Hazard statements: H301-H312-H315-H319-H372-H410
• GHS Precautionary statements: P273-P280-P301 + P310-P305 + P351 + P338-P314-P501

Product Information

• Purity: 96%
• Empirical Formula (Hill Notation): C20H38N2O2SSn

DETAILS

Sigma Aldrich - 729256

Packaging
1, 5 g in glass bottle
500 mg in glass bottle