4-{[(tert-butoxy)carbonyl]amino}benzoic acid

• ChemBase ID: 38799
• Molecular Formular: C12H15NO4
• Molecular Mass: 237.2518
• Monoisotopic Mass: 237.10010797
• SMILES: c1cc(ccc1NC(=O)OC(C)(C)C)C(=O)O
• Canonical SMILES: O=C(Nc1ccc(cc1)C(=O)O)OC(C)(C)C
• InChI: InChI=1S/C12H15NO4/c1-12(2,3)17-11(16)13-9-6-4-8(5-7-9)10(14)15/h4-7H,1-3H3,(H,13,16)(H,14,15)
• InChIKey: ZJDBQMWMDZEONW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-{[(tert-butoxy)carbonyl]amino}benzoic acid
• IUPAC Traditional name: 4-[(tert-butoxycarbonyl)amino]benzoic acid
• Synonyms: 4-(Boc-amino)benzoic acid; Boc-4-Abz-OH; N-tert-Butoxycarbonyl-4-aminobenzoic acid; 4-(Boc-amino)benzoic acid; 4-((tert-Butoxycarbonyl)amino)benzoic acid; Boc-4-aminobenzoic acid; 4-[(tert-butoxycarbonyl)amino]benzoic acid; 4-(叔丁氧羰基氨基)苯甲酸; N-Boc-4-氨基苯甲酸

Database IDs

• CAS Number: 66493-39-8
• MDL Number: MFCD00037428
• Beilstein Number: 2115614
• PubChem SID: 161002106; 24849274
• PubChem CID: 2755931

CALCULATED PROPERTIES

• Acid pKa: 4.1167707
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 1.1440426
• LogD (pH = 7.4): -0.54653245
• Log P: 2.5417898
• Molar Refractivity: 63.6064 cm^3
• Polarizability: 23.793444 Å^3
• Polar Surface Area: 75.63 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: ~200 °C (dec.); 193 - 195°C; ca 193°C dec.
• Hydrophobicity(logP): 2.831

Safety Information

• Storage Warning: IRRITANT
• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38
• Safety Statements: 26-37
• TSCA Listed: false; 否
• GHS Pictograms: GHS07
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305+P351+P338-P302+P352-P321-P405-P501A
• Personal Protective Equipment: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter

Product Information

• Purity: ≥98.0% (T); 95%; 97%
• Linear Formula: (CH3)3CO2CNHC6H4CO2H

DETAILS

Sigma Aldrich - 15299

Other Notes
BOC-protected derivative of PABA.1
Packaging
5, 50 g in poly bottle