3-({[(9H-fluoren-9-yl)methoxy]carbonyl}amino)naphthalene-2-carboxylic acid

• ChemBase ID: 39281
• Molecular Formular: C26H19NO4
• Molecular Mass: 409.43336
• Monoisotopic Mass: 409.13140809
• SMILES: c1ccc2c(c1)cc(c(c2)C(=O)O)NC(=O)OCC1c2c(c3c1cccc3)cccc2
• Canonical SMILES: O=C(Nc1cc2ccccc2cc1C(=O)O)OCC1c2ccccc2c2c1cccc2
• InChI: InChI=1S/C26H19NO4/c28-25(29)22-13-16-7-1-2-8-17(16)14-24(22)27-26(30)31-15-23-20-11-5-3-9-18(20)19-10-4-6-12-21(19)23/h1-14,23H,15H2,(H,27,30)(H,28,29)
• InChIKey: MSOMSMIPRIHFGS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-({[(9H-fluoren-9-yl)methoxy]carbonyl}amino)naphthalene-2-carboxylic acid; 3-{[(9H-fluoren-9-ylmethoxy)carbonyl]amino}naphthalene-2-carboxylic acid
• IUPAC Traditional name: 3-{[(9H-fluoren-9-ylmethoxy)carbonyl]amino}naphthalene-2-carboxylic acid
• Synonyms: Fmoc-3-amino-2-naphthoic acid

Database IDs

• CAS Number: 372159-75-6
• MDL Number: MFCD02682310
• PubChem SID: 161002588
• PubChem CID: 17040109

CALCULATED PROPERTIES

• Acid pKa: 3.1154907
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 3.3069415
• LogD (pH = 7.4): 2.2040305
• Log P: 5.6631975
• Molar Refractivity: 119.2634 cm^3
• Polarizability: 47.42391 Å^3
• Polar Surface Area: 75.63 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: false

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 98%