9H-fluoren-9-ylmethyl N-[6-(N'-hydroxycarbamimidoyl)pyridin-3-yl]carbamate

• ChemBase ID: 298565
• Molecular Formular: C21H18N4O3
• Molecular Mass: 374.39262
• Monoisotopic Mass: 374.13789046
• SMILES: C(=O)(OCC1c2ccccc2c2ccccc12)Nc1ccc(nc1)/C(=N/O)/N
• Canonical SMILES: O/N=C(/c1ccc(cn1)NC(=O)OCC1c2ccccc2c2c1cccc2)\N
• InChI: InChI=1S/C21H18N4O3/c22-20(25-27)19-10-9-13(11-23-19)24-21(26)28-12-18-16-7-3-1-5-14(16)15-6-2-4-8-17(15)18/h1-11,18,27H,12H2,(H2,22,25)(H,24,26)
• InChIKey: LVKOBADJPPKHQZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 9H-fluoren-9-ylmethyl N-[6-(N'-hydroxycarbamimidoyl)pyridin-3-yl]carbamate
• IUPAC Traditional name: 9H-fluoren-9-ylmethyl N-[6-(N'-hydroxycarbamimidoyl)pyridin-3-yl]carbamate
• Synonyms: 5-(Fmoc-amino)pyridine-2-carboxamidoxime; 5-(Fmoc-氨基)吡啶-2-甲胺肟

Database IDs

• MDL Number: MFCD20265206
• PubChem SID: 180684096
• PubChem CID: 73995692

CALCULATED PROPERTIES

• Acid pKa: 9.923493
• H Acceptors: 6
• H Donor: 3
• LogD (pH = 5.5): 3.1011844
• LogD (pH = 7.4): 3.1002903
• Log P: 3.1016026
• Molar Refractivity: 106.0503 cm^3
• Polarizability: 41.03073 Å^3
• Polar Surface Area: 109.83 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• European Hazard Symbols: Irritant (Xi)
• Risk Statements: 36/37/38
• Safety Statements: 26-37
• 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%