(3-{[(tert-butoxy)carbonyl]amino}-4-methylphenyl)boronic acid

• ChemBase ID: 76492
• Molecular Formular: C12H18BNO4
• Molecular Mass: 251.08662
• Monoisotopic Mass: 251.13288846
• SMILES: B(c1cc(c(cc1)C)NC(=O)OC(C)(C)C)(O)O
• Canonical SMILES: OB(c1ccc(c(c1)NC(=O)OC(C)(C)C)C)O
• InChI: InChI=1S/C12H18BNO4/c1-8-5-6-9(13(16)17)7-10(8)14-11(15)18-12(2,3)4/h5-7,16-17H,1-4H3,(H,14,15)
• InChIKey: RUPLVISWFCBMCR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3-{[(tert-butoxy)carbonyl]amino}-4-methylphenyl)boronic acid
• IUPAC Traditional name: 3-[(tert-butoxycarbonyl)amino]-4-methylphenylboronic acid
• Synonyms: 3-Boc-amino-4-methylbenzeneboronic acid; (3-BOC-AMINO-4-METHYLPHENYL)BORONIC ACID; 3-(Boc-amino)-4-methylphenylboronic acid; 3-tert-Butoxycarbonylamino-4-methylphenylboronic acid; 3-(Boc-amino)-4-methylbenzeneboronic acid; 3-(Boc-氨基)-4-甲基苯硼酸

Database IDs

• CAS Number: 850568-81-9
• MDL Number: MFCD04115654
• PubChem SID: 162041396
• PubChem CID: 5173718

CALCULATED PROPERTIES

• Acid pKa: 8.783216
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): 2.891375
• LogD (pH = 7.4): 2.8740852
• Log P: 2.8916
• Molar Refractivity: 65.9369 cm^3
• Polarizability: 26.405819 Å^3
• Polar Surface Area: 78.79 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 300°C

Safety Information

• 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%