3-{[(9H-fluoren-9-ylmethoxy)carbonyl]amino}-5-hydroxybenzoic acid

• ChemBase ID: 75989
• Molecular Formular: C22H17NO5
• Molecular Mass: 375.37408
• Monoisotopic Mass: 375.11067265
• SMILES: N(c1cc(cc(c1)C(=O)O)O)C(=O)OCC1c2c(cccc2)c2c1cccc2
• Canonical SMILES: O=C(Nc1cc(O)cc(c1)C(=O)O)OCC1c2ccccc2c2c1cccc2
• InChI: InChI=1S/C22H17NO5/c24-15-10-13(21(25)26)9-14(11-15)23-22(27)28-12-20-18-7-3-1-5-16(18)17-6-2-4-8-19(17)20/h1-11,20,24H,12H2,(H,23,27)(H,25,26)
• InChIKey: WGBZDECNYLZYRE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-{[(9H-fluoren-9-ylmethoxy)carbonyl]amino}-5-hydroxybenzoic acid
• IUPAC Traditional name: 3-{[(9H-fluoren-9-ylmethoxy)carbonyl]amino}-5-hydroxybenzoic acid
• Synonyms: 3-{[(9H-fluoren-9-ylmethoxy)carbonyl]amino}-5-hydroxybenzoic acid; 3-{[(9H-Fluoren-9-ylmethoxy)carbonyl]amino}-5-hydroxybenzoic acid; 3-Amino-5-hydroxybenzoic acid, N-FMOC protected 97%

Database IDs

• CAS Number: 176442-21-0
• MDL Number: MFCD02682203
• PubChem SID: 162040907
• PubChem CID: 11057866

CALCULATED PROPERTIES

• Acid pKa: 3.6819353
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): 2.5538175
• LogD (pH = 7.4): 1.0508825
• Log P: 4.370156
• Molar Refractivity: 104.7941 cm^3
• Polarizability: 40.466442 Å^3
• Polar Surface Area: 95.86 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 234-236.5°C

Safety Information

• Storage Warning: Harmful

Product Information

• Purity: 97%