methyl 3-amino-5-(tetramethyl-1,3,2-dioxaborolan-2-yl)benzoate hydrochloride

• ChemBase ID: 89913
• Molecular Formular: C14H21BClNO4
• Molecular Mass: 313.58484
• Monoisotopic Mass: 313.12521624
• SMILES: B1(c2cc(cc(c2)C(=O)OC)N)OC(C(O1)(C)C)(C)C.Cl
• Canonical SMILES: COC(=O)c1cc(cc(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)10-6-9(12(17)18-5)7-11(16)8-10;/h6-8H,16H2,1-5H3;1H
• InChIKey: XFBMZLLETVIICU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 3-amino-5-(tetramethyl-1,3,2-dioxaborolan-2-yl)benzoate hydrochloride
• IUPAC Traditional name: methyl 3-amino-5-(tetramethyl-1,3,2-dioxaborolan-2-yl)benzoate hydrochloride
• Synonyms: Methyl 3-Amino-5-boronobenzoate pinacol ester hydrochloride; 3-Amino-5-(methoxycarbonyl)phenylboronic acid pinacol ester hydrochloride; 3-Amino-5-(methoxycarbonyl)benzeneboronic acid pinacol ester hydrochloride; 3-Amino-5-(methoxycarbonyl)benzeneboronic acid pinacol ester hydrochloride 95%; 3-氨基-5-(甲氧基羰基)苯硼酸频哪酯盐酸盐

Database IDs

• CAS Number: 850567-50-9
• MDL Number: MFCD06659919
• PubChem SID: 162076768
• PubChem CID: 44119626

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 3.264726
• LogD (pH = 7.4): 3.264799
• Log P: 3.2648
• Molar Refractivity: 72.4388 cm^3
• Polarizability: 29.565414 Å^3
• Polar Surface Area: 70.78 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 125-127°C; 125-127°C

Safety Information

• Storage Warning: Irritant
• 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%