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

• ChemBase ID: 38794
• Molecular Formular: C12H15NO4
• Molecular Mass: 237.2518
• Monoisotopic Mass: 237.10010797
• SMILES: c1c(cccc1NC(=O)OC(C)(C)C)C(=O)O
• Canonical SMILES: O=C(OC(C)(C)C)Nc1cccc(c1)C(=O)O
• InChI: InChI=1S/C12H15NO4/c1-12(2,3)17-11(16)13-9-6-4-5-8(7-9)10(14)15/h4-7H,1-3H3,(H,13,16)(H,14,15)
• InChIKey: SAPAUOFSCLCQJB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-{[(tert-butoxy)carbonyl]amino}benzoic acid
• IUPAC Traditional name: 3-[(tert-butoxycarbonyl)amino]benzoic acid
• Synonyms: 3-(Boc-amino)benzoic acid; Boc-3-Abz-OH; 3-{[(tert-butoxy)carbonyl]amino}benzoic acid; 3-[(tert-butoxycarbonyl)amino]benzoic acid; Boc-3-Abz-OH; 3-(叔丁氧羰基氨基)苯甲酸

Database IDs

• CAS Number: 111331-82-9
• MDL Number: MFCD00235884
• Beilstein Number: 5813611
• PubChem SID: 24849272; 161002101
• PubChem CID: 854162

CALCULATED PROPERTIES

• Acid pKa: 3.9121711
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 0.9478238
• LogD (pH = 7.4): -0.66547173
• Log P: 2.5417898
• Molar Refractivity: 63.6064 cm^3
• Polarizability: 23.793379 Å^3
• Polar Surface Area: 75.63 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 185 - 187°C; 195 °C (dec.)
• Hydrophobicity(logP): 2.831

Safety Information

• Storage Warning: IRRITANT
• German water hazard class: 3
• TSCA Listed: false
• Personal Protective Equipment: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter

Product Information

• Purity: >97%; ≥97.0%; 95%
• Linear Formula: (CH3)3CO2CNHC6H4CO2H

DETAILS

Sigma Aldrich - 15298

Packaging
10 g in poly bottle