9H-fluoren-9-ylmethyl N-(5-ethyl-4-phenyl-1,3-thiazol-2-yl)carbamate

• ChemBase ID: 300091
• Molecular Formular: C26H22N2O2S
• Molecular Mass: 426.53008
• Monoisotopic Mass: 426.14019895
• SMILES: C(C)c1c(nc(s1)NC(=O)OCC1c2ccccc2c2ccccc12)c1ccccc1
• Canonical SMILES: CCc1sc(nc1c1ccccc1)NC(=O)OCC1c2ccccc2c2c1cccc2
• InChI: InChI=1S/C26H22N2O2S/c1-2-23-24(17-10-4-3-5-11-17)27-25(31-23)28-26(29)30-16-22-20-14-8-6-12-18(20)19-13-7-9-15-21(19)22/h3-15,22H,2,16H2,1H3,(H,27,28,29)
• InChIKey: OZNDWPSCTAKMOE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 9H-fluoren-9-ylmethyl N-(5-ethyl-4-phenyl-1,3-thiazol-2-yl)carbamate
• IUPAC Traditional name: 9H-fluoren-9-ylmethyl N-(5-ethyl-4-phenyl-1,3-thiazol-2-yl)carbamate
• Synonyms: 5-Ethyl-2-(Fmoc-amino)-4-phenylthiazole

Database IDs

• MDL Number: MFCD22581243

CALCULATED PROPERTIES

• Acid pKa: 12.168425
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 7.482664
• LogD (pH = 7.4): 7.4826784
• Log P: 7.482686
• Molar Refractivity: 124.5832 cm^3
• Polarizability: 49.945076 Å^3
• Polar Surface Area: 51.22 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: false

PROPERTIES

Safety Information

• European Hazard Symbols: Irritant (Xi)
• Risk Statements: 36/37/38
• Safety Statements: 26-37-60
• TSCA Listed: 否
• GHS Pictograms: GHS07
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305+P351+P338-P302+P352-P321-P405-P501

Product Information

• Purity: 97%