2-chloro-6-{[(9H-fluoren-9-ylmethoxy)carbonyl]amino}benzoic acid

• ChemBase ID: 38823
• Molecular Formular: C22H16ClNO4
• Molecular Mass: 393.81974
• Monoisotopic Mass: 393.07678568
• SMILES: c1(c(cccc1NC(=O)OCC1c2c(c3c1cccc3)cccc2)Cl)C(=O)O
• Canonical SMILES: O=C(Nc1cccc(c1C(=O)O)Cl)OCC1c2ccccc2c2c1cccc2
• InChI: InChI=1S/C22H16ClNO4/c23-18-10-5-11-19(20(18)21(25)26)24-22(27)28-12-17-15-8-3-1-6-13(15)14-7-2-4-9-16(14)17/h1-11,17H,12H2,(H,24,27)(H,25,26)
• InChIKey: VMMSGOVBWSEHAA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-chloro-6-{[(9H-fluoren-9-ylmethoxy)carbonyl]amino}benzoic acid
• IUPAC Traditional name: 2-chloro-6-{[(9H-fluoren-9-ylmethoxy)carbonyl]amino}benzoic acid
• Synonyms: Fmoc-2-amino-6-chlorobenzoic acid

Database IDs

• MDL Number: MFCD02682161
• PubChem SID: 161002130
• PubChem CID: 17750443

CALCULATED PROPERTIES

• Acid pKa: 2.196537
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 2.176653
• LogD (pH = 7.4): 1.7573978
• Log P: 5.2777658
• Molar Refractivity: 107.618 cm^3
• Polarizability: 41.75108 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