[3-amino-5-(methoxycarbonyl)phenyl]boronic acid hydrochloride

• ChemBase ID: 89900
• Molecular Formular: C8H11BClNO4
• Molecular Mass: 231.44124
• Monoisotopic Mass: 231.04696592
• SMILES: B(c1cc(cc(c1)C(=O)OC)N)(O)O.Cl
• Canonical SMILES: COC(=O)c1cc(cc(c1)N)B(O)O.Cl
• InChI: InChI=1S/C8H10BNO4.ClH/c1-14-8(11)5-2-6(9(12)13)4-7(10)3-5;/h2-4,12-13H,10H2,1H3;1H
• InChIKey: NOMZZWSCDMMVAF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [3-amino-5-(methoxycarbonyl)phenyl]boronic acid hydrochloride
• IUPAC Traditional name: 3-amino-5-(methoxycarbonyl)phenylboronic acid hydrochloride
• Synonyms: 3-Amino-5-(methoxycarbonyl)benzeneboronic acid hydrochloride 97%; Methyl 3-Amino-5-boronobenzoate hydrochloride; 3-Amino-5-(methoxycarbonyl)benzeneboronic acid hydrochloride; 3-AMINO-5-(METHOXYCARBONYL)BENZENEBORONIC ACID HYDROCHLORIDE; 3-氨基-5-(甲氧基羰基)苯硼酸盐酸盐

Database IDs

• CAS Number: 380430-56-8
• MDL Number: MFCD04971992
• PubChem SID: 162076755
• PubChem CID: 16427084

CALCULATED PROPERTIES

• Acid pKa: 8.6043215
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): 1.0038059
• LogD (pH = 7.4): 0.9780212
• Log P: 1.0042
• Molar Refractivity: 47.3292 cm^3
• Polarizability: 19.137302 Å^3
• Polar Surface Area: 92.78 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 220-226°C; 220-226°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: 97%; 98%