4-chloro-2-({[(9H-fluoren-9-yl)methoxy]carbonyl}amino)benzoic acid

• ChemBase ID: 38815
• Molecular Formular: C22H16ClNO4
• Molecular Mass: 393.81974
• Monoisotopic Mass: 393.07678568
• SMILES: c1(ccc(cc1NC(=O)OCC1c2c(c3c1cccc3)cccc2)Cl)C(=O)O
• Canonical SMILES: O=C(Nc1cc(Cl)ccc1C(=O)O)OCC1c2ccccc2c2c1cccc2
• InChI: InChI=1S/C22H16ClNO4/c23-13-9-10-18(21(25)26)20(11-13)24-22(27)28-12-19-16-7-3-1-5-14(16)15-6-2-4-8-17(15)19/h1-11,19H,12H2,(H,24,27)(H,25,26)
• InChIKey: BIPQSYSWHUYDEA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-chloro-2-({[(9H-fluoren-9-yl)methoxy]carbonyl}amino)benzoic acid; 4-chloro-2-{[(9H-fluoren-9-ylmethoxy)carbonyl]amino}benzoic acid
• IUPAC Traditional name: 4-chloro-2-{[(9H-fluoren-9-ylmethoxy)carbonyl]amino}benzoic acid
• Synonyms: 2-((((9H-Fluoren-9-yl)methoxy)carbonyl)amino)-4-chlorobenzoic acid; 2-(FMOC-AMINO)-4-CHLOROBENZOIC ACID; N-(9-Fluorenylmethoxycarbonyl)-4-chloroanthranilic acid; N-Fmoc-4-chloroanthranilic acid; 2-(Fmoc-amino)-4-chlorobenzoic acid; Fmoc-2-amino-4-chlorobenzoic acid; 2-(Fmoc-氨基)-4-氯苯甲酸

Database IDs

• CAS Number: 332121-92-3
• EC Number: 000-000-0
• MDL Number: MFCD02682157
• PubChem SID: 161002122
• PubChem CID: 7022993

CALCULATED PROPERTIES

• Acid pKa: 3.2027466
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 3.003053
• LogD (pH = 7.4): 1.8328055
• Log P: 5.2777658
• Molar Refractivity: 107.618 cm^3
• Polarizability: 41.736164 Å^3
• Polar Surface Area: 75.63 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Melting Point: 218-220°C dec.

Safety Information

• Storage Warning: IRRITANT
• European Hazard Symbols: Irritant (Xi)
• Risk Statements: 36/38
• Safety Statements: 26-36
• TSCA Listed: false; 否
• GHS Pictograms: GHS07
• GHS Hazard statements: H315-H319
• GHS Precautionary statements: P280-P305+P351+P338-P302+P352-P321-P362-P332+P313

Product Information

• Purity: 95%; 95+%; 98%