2-{[(9H-fluoren-9-ylmethoxy)carbonyl]amino}-2,3-dihydro-1H-indene-2-carboxylic acid

• ChemBase ID: 38495
• Molecular Formular: C25H21NO4
• Molecular Mass: 399.43854
• Monoisotopic Mass: 399.14705816
• SMILES: c12c(CC(C1)(C(=O)O)NC(=O)OCC1c3c(c4c1cccc4)cccc3)cccc2
• Canonical SMILES: O=C(NC1(Cc2c(C1)cccc2)C(=O)O)OCC1c2ccccc2c2c1cccc2
• InChI: InChI=1S/C25H21NO4/c27-23(28)25(13-16-7-1-2-8-17(16)14-25)26-24(29)30-15-22-20-11-5-3-9-18(20)19-10-4-6-12-21(19)22/h1-12,22H,13-15H2,(H,26,29)(H,27,28)
• InChIKey: MCDKTZLMNAVTIJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{[(9H-fluoren-9-ylmethoxy)carbonyl]amino}-2,3-dihydro-1H-indene-2-carboxylic acid; 2-({[(9H-fluoren-9-yl)methoxy]carbonyl}amino)-2,3-dihydro-1H-indene-2-carboxylic acid
• IUPAC Traditional name: 2-{[(9H-fluoren-9-ylmethoxy)carbonyl]amino}-1,3-dihydroindene-2-carboxylic acid
• Synonyms: Fmoc-2-amino-2-indancarboxylic acid

Database IDs

• CAS Number: 135944-07-9
• MDL Number: MFCD00800588
• PubChem SID: 161001802
• PubChem CID: 1268146

CALCULATED PROPERTIES

• Polarizability: 44.7076 Å^3
• Polar Surface Area: 75.63 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true
• Acid pKa: 3.7346706
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 3.0521808
• LogD (pH = 7.4): 1.5263187
• Log P: 4.81749
• Molar Refractivity: 112.4704 cm^3

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 98%