9H-fluoren-9-ylmethyl N-(5-cyanopyridin-2-yl)carbamate

• ChemBase ID: 298528
• Molecular Formular: C21H15N3O2
• Molecular Mass: 341.3627
• Monoisotopic Mass: 341.11642674
• SMILES: c1ccc2c(c1)c1ccccc1C2COC(=O)Nc1ccc(cn1)C#N
• Canonical SMILES: N#Cc1ccc(nc1)NC(=O)OCC1c2ccccc2c2c1cccc2
• InChI: InChI=1S/C21H15N3O2/c22-11-14-9-10-20(23-12-14)24-21(25)26-13-19-17-7-3-1-5-15(17)16-6-2-4-8-18(16)19/h1-10,12,19H,13H2,(H,23,24,25)
• InChIKey: JOJVPSBDBBZLFB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 9H-fluoren-9-ylmethyl N-(5-cyanopyridin-2-yl)carbamate
• IUPAC Traditional name: 9H-fluoren-9-ylmethyl N-(5-cyanopyridin-2-yl)carbamate
• Synonyms: 5-Cyano-2-(Fmoc-amino)pyridine; 5-氰基-2-(Fmoc-氨基)吡啶

Database IDs

• MDL Number: MFCD20265192
• PubChem SID: 180684059
• PubChem CID: 73995662

CALCULATED PROPERTIES

• Acid pKa: 12.871874
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 4.249018
• LogD (pH = 7.4): 4.2490177
• Log P: 4.249019
• Molar Refractivity: 99.4352 cm^3
• Polarizability: 38.496685 Å^3
• Polar Surface Area: 75.01 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• European Hazard Symbols: X
• Risk Statements: 22-36/37/38
• Safety Statements: 26-36/37
• TSCA Listed: 否
• GHS Pictograms: GHS06
• GHS Hazard statements: H301-H315-H319-H335
• GHS Precautionary statements: P261-P301+P310-P305+P351+P338-P302+P352-P405-P501

Product Information

• Purity: 97%