9H-fluoren-9-ylmethyl 2-(N'-hydroxycarbamimidoyl)-1H-pyrrole-1-carboxylate

• ChemBase ID: 300218
• Molecular Formular: C20H17N3O3
• Molecular Mass: 347.36728
• Monoisotopic Mass: 347.12699142
• SMILES: C(=N\O)(\N)/c1n(ccc1)C(=O)OCC1c2ccccc2c2c1cccc2
• Canonical SMILES: O/N=C(/c1cccn1C(=O)OCC1c2ccccc2c2c1cccc2)\N
• InChI: InChI=1S/C20H17N3O3/c21-19(22-25)18-10-5-11-23(18)20(24)26-12-17-15-8-3-1-6-13(15)14-7-2-4-9-16(14)17/h1-11,17,25H,12H2,(H2,21,22)
• InChIKey: CCFUUXRNTRBRQG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 9H-fluoren-9-ylmethyl 2-(N'-hydroxycarbamimidoyl)-1H-pyrrole-1-carboxylate
• IUPAC Traditional name: 9H-fluoren-9-ylmethyl 2-(N'-hydroxycarbamimidoyl)pyrrole-1-carboxylate
• Synonyms: 1-Fmoc-pyrrole-2-carboxamidoxime

Database IDs

• MDL Number: MFCD22988974

CALCULATED PROPERTIES

• Acid pKa: 10.959263
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 3.0132902
• LogD (pH = 7.4): 3.0152624
• Log P: 3.0154088
• Molar Refractivity: 97.6228 cm^3
• Polarizability: 38.488186 Å^3
• Polar Surface Area: 89.84 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

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-P501A

Product Information

• Purity: 97%