2-({[(9H-fluoren-9-ylmethoxy)carbonyl]amino}oxy)acetic acid

• ChemBase ID: 38499
• Molecular Formular: C17H15NO5
• Molecular Mass: 313.3047
• Monoisotopic Mass: 313.09502259
• SMILES: C(ONC(=O)OCC1c2c(c3c1cccc3)cccc2)C(=O)O
• Canonical SMILES: OC(=O)CONC(=O)OCC1c2ccccc2c2c1cccc2
• InChI: InChI=1S/C17H15NO5/c19-16(20)10-23-18-17(21)22-9-15-13-7-3-1-5-11(13)12-6-2-4-8-14(12)15/h1-8,15H,9-10H2,(H,18,21)(H,19,20)
• InChIKey: XQLJEKGEUGUEJZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-({[(9H-fluoren-9-ylmethoxy)carbonyl]amino}oxy)acetic acid
• IUPAC Traditional name: ({[(9H-fluoren-9-ylmethoxy)carbonyl]amino}oxy)acetic acid
• Synonyms: Fmoc-3-(aminooxy)acetic acid

Database IDs

• CAS Number: 123106-21-8
• MDL Number: MFCD01076133
• PubChem SID: 161001806
• PubChem CID: 17040214

CALCULATED PROPERTIES

• Acid pKa: 3.5275686
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 0.6615312
• LogD (pH = 7.4): -0.8052309
• Log P: 2.6276557
• Molar Refractivity: 81.4334 cm^3
• Polarizability: 32.852375 Å^3
• Polar Surface Area: 84.86 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false