methyl 3-amino-4-(tetramethyl-1,3,2-dioxaborolan-2-yl)benzoate hydrochloride

• ChemBase ID: 89916
• Molecular Formular: C14H21BClNO4
• Molecular Mass: 313.58484
• Monoisotopic Mass: 313.12521624
• SMILES: B1(c2c(cc(cc2)C(=O)OC)N)OC(C(O1)(C)C)(C)C.Cl
• Canonical SMILES: COC(=O)c1ccc(c(c1)N)B1OC(C(O1)(C)C)(C)C.Cl
• InChI: InChI=1S/C14H20BNO4.ClH/c1-13(2)14(3,4)20-15(19-13)10-7-6-9(8-11(10)16)12(17)18-5;/h6-8H,16H2,1-5H3;1H
• InChIKey: HEBCDUUNEDAXAA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 3-amino-4-(tetramethyl-1,3,2-dioxaborolan-2-yl)benzoate hydrochloride
• IUPAC Traditional name: methyl 3-amino-4-(tetramethyl-1,3,2-dioxaborolan-2-yl)benzoate hydrochloride
• Synonyms: 2-Amino-4-(methoxycarbonyl)benzeneboronic acid, pinacol ester hydrochloride 95%; Methyl 3-amino-4-boronobenzoate pinacol ester hydrochloride; 2-Amino-4-(methoxycarbonyl)benzeneboronic acid pinacol ester hydrochloride; 2-AMINO-4-(METHOXYCARBONYL)BENZENEBORONIC ACID PINACOL ESTER HYDROCHLORIDE; 2-氨基-4-(甲氧基羰基)苯硼酸频哪酯盐酸盐

Database IDs

• CAS Number: 850567-49-6
• MDL Number: MFCD06659918
• PubChem SID: 162076771
• PubChem CID: 44119628

CALCULATED PROPERTIES

• Acid pKa: 19.819271
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 3.2647462
• LogD (pH = 7.4): 3.2647994
• Log P: 3.2648
• Molar Refractivity: 72.4388 cm^3
• Polarizability: 29.567211 Å^3
• Polar Surface Area: 70.78 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 92-94°C; 92-94°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: 95%; 98%