3-{[(tert-butoxy)carbonyl]amino}-5-(dihydroxyboranyl)benzoic acid

• ChemBase ID: 87648
• Molecular Formular: C12H16BNO6
• Molecular Mass: 281.06954
• Monoisotopic Mass: 281.10706764
• SMILES: B(c1cc(cc(c1)C(=O)O)NC(=O)OC(C)(C)C)(O)O
• Canonical SMILES: O=C(OC(C)(C)C)Nc1cc(cc(c1)C(=O)O)B(O)O
• InChI: InChI=1S/C12H16BNO6/c1-12(2,3)20-11(17)14-9-5-7(10(15)16)4-8(6-9)13(18)19/h4-6,18-19H,1-3H3,(H,14,17)(H,15,16)
• InChIKey: DDZVPNHBJRCXEI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-{[(tert-butoxy)carbonyl]amino}-5-(dihydroxyboranyl)benzoic acid
• IUPAC Traditional name: 3-[(tert-butoxycarbonyl)amino]-5-(dihydroxyboranyl)benzoic acid
• Synonyms: 3-Amino-5-carboxybenzeneboronic acid, N-BOC protected 98%; 3-Borono-5-((tert-butoxycarbonyl)amino)benzoic acid; 3-(Boc-amino)-5-carboxyphenylboronic acid; 3-Borono-5-(tert-butoxycarbonylamino)benzoic acid; 3-(Boc-amino)-5-carboxybenzeneboronic acid; 3-(Boc-氨基)-5-羧基苯硼酸

Database IDs

• CAS Number: 913835-72-0
• MDL Number: MFCD08689482
• PubChem SID: 162074688
• PubChem CID: 44119337

CALCULATED PROPERTIES

• Acid pKa: 3.8019898
• H Acceptors: 6
• H Donor: 4
• LogD (pH = 5.5): 0.2378793
• LogD (pH = 7.4): -1.418803
• Log P: 1.9403
• Molar Refractivity: 68.1519 cm^3
• Polarizability: 27.056438 Å^3
• Polar Surface Area: 116.09 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: >300°C; >300°C

Safety Information

• Storage Warning: Irritant/Keep Cold
• European Hazard Symbols: Irritant (Xi)
• Risk Statements: 36/37/38
• Safety Statements: 26-37-60
• TSCA Listed: 否
• GHS Pictograms: GHS07
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305+P351+P338-P302+P352-P321-P405-P501A

Product Information

• Purity: 98%