9H-fluoren-9-ylmethyl N-(4-aminophenyl)carbamate

• ChemBase ID: 52900
• Molecular Formular: C21H18N2O2
• Molecular Mass: 330.37982
• Monoisotopic Mass: 330.13682783
• SMILES: c1cc(ccc1N)NC(=O)OCC1c2c(c3c1cccc3)cccc2
• Canonical SMILES: O=C(Nc1ccc(cc1)N)OCC1c2ccccc2c2c1cccc2
• InChI: InChI=1S/C21H18N2O2/c22-14-9-11-15(12-10-14)23-21(24)25-13-20-18-7-3-1-5-16(18)17-6-2-4-8-19(17)20/h1-12,20H,13,22H2,(H,23,24)
• InChIKey: ALQJHOXOLDYSLS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 9H-fluoren-9-ylmethyl N-(4-aminophenyl)carbamate
• IUPAC Traditional name: 9H-fluoren-9-ylmethyl N-(4-aminophenyl)carbamate
• Synonyms: (9H-Fluoren-9-yl)methyl 4-aminophenylcarbamate

Database IDs

• CAS Number: 205688-13-7
• MDL Number: MFCD12912141
• PubChem SID: 162057663
• PubChem CID: 11450338

CALCULATED PROPERTIES

• Acid pKa: 13.668276
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 4.1813965
• LogD (pH = 7.4): 4.187138
• Log P: 4.187212
• Molar Refractivity: 100.2574 cm^3
• Polarizability: 38.730415 Å^3
• Polar Surface Area: 64.35 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%