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

• ChemBase ID: 68934
• Molecular Formular: C18H19NO5
• Molecular Mass: 329.34716
• Monoisotopic Mass: 329.12632271
• SMILES: C(=O)(CN(C)C(=O)OCC1c2ccccc2c2ccccc12)O.O
• Canonical SMILES: OC(=O)CN(C(=O)OCC1c2ccccc2c2c1cccc2)C.O
• InChI: InChI=1S/C18H17NO4.H2O/c1-19(10-17(20)21)18(22)23-11-16-14-8-4-2-6-12(14)13-7-3-5-9-15(13)16;/h2-9,16H,10-11H2,1H3,(H,20,21);1H2
• InChIKey: CUJSWOOWOONPRH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{[(9H-fluoren-9-ylmethoxy)carbonyl](methyl)amino}acetic acid hydrate; 2-({[(9H-fluoren-9-yl)methoxy]carbonyl}(methyl)amino)acetic acid hydrate
• IUPAC Traditional name: {[(9H-fluoren-9-ylmethoxy)carbonyl](methyl)amino}acetic acid hydrate
• Synonyms: Fmoc-Sarcosine monohydrate

Database IDs

• CAS Number: 77128-70-2
• MDL Number: MFCD00180724
• PubChem SID: 162034664
• PubChem CID: 56763849

CALCULATED PROPERTIES

• Acid pKa: 3.784441
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.9830046
• LogD (pH = 7.4): -0.5692298
• Log P: 2.700229
• Molar Refractivity: 84.9799 cm^3
• Polarizability: 33.993576 Å^3
• Polar Surface Area: 66.84 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95+%; 97%