4-chloro-3-{[(9H-fluoren-9-ylmethoxy)carbonyl]amino}benzoic acid

• ChemBase ID: 38830
• Molecular Formular: C22H16ClNO4
• Molecular Mass: 393.81974
• Monoisotopic Mass: 393.07678568
• SMILES: c1c(ccc(c1NC(=O)OCC1c2c(c3c1cccc3)cccc2)Cl)C(=O)O
• Canonical SMILES: O=C(Nc1cc(ccc1Cl)C(=O)O)OCC1c2ccccc2c2c1cccc2
• InChI: InChI=1S/C22H16ClNO4/c23-19-10-9-13(21(25)26)11-20(19)24-22(27)28-12-18-16-7-3-1-5-14(16)15-6-2-4-8-17(15)18/h1-11,18H,12H2,(H,24,27)(H,25,26)
• InChIKey: USPYMVNYANTVJU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-chloro-3-{[(9H-fluoren-9-ylmethoxy)carbonyl]amino}benzoic acid
• IUPAC Traditional name: 4-chloro-3-{[(9H-fluoren-9-ylmethoxy)carbonyl]amino}benzoic acid
• Synonyms: Fmoc-3-amino-4-chlorobenzoic acid

Database IDs

• CAS Number: 332121-92-3
• MDL Number: MFCD02682163
• PubChem SID: 161002137
• PubChem CID: 17998950

CALCULATED PROPERTIES

• Acid pKa: 3.9370594
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 3.7077696
• LogD (pH = 7.4): 2.08371
• Log P: 5.2777658
• Molar Refractivity: 107.618 cm^3
• Polarizability: 41.746582 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