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

• ChemBase ID: 299972
• Molecular Formular: C25H20N2O2S
• Molecular Mass: 412.5035
• Monoisotopic Mass: 412.12454889
• SMILES: C(=O)(OCC1c2ccccc2c2ccccc12)Nc1sc(c(n1)c1ccccc1)C
• Canonical SMILES: O=C(Nc1sc(c(n1)c1ccccc1)C)OCC1c2ccccc2c2c1cccc2
• InChI: InChI=1S/C25H20N2O2S/c1-16-23(17-9-3-2-4-10-17)26-24(30-16)27-25(28)29-15-22-20-13-7-5-11-18(20)19-12-6-8-14-21(19)22/h2-14,22H,15H2,1H3,(H,26,27,28)
• InChIKey: SCUAHDHRGREECJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD22581242
• PubChem SID: 180685503
• PubChem CID: 73996308

CALCULATED PROPERTIES

• Acid pKa: 12.172257
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 7.038092
• LogD (pH = 7.4): 7.03811
• Log P: 7.0381174
• Molar Refractivity: 120.0592 cm^3
• Polarizability: 48.098515 Å^3
• Polar Surface Area: 51.22 Å^2
• Rotatable Bonds: 5
• 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%