[2-amino-4-(methoxycarbonyl)phenyl]boronic acid hydrochloride

• ChemBase ID: 74651
• Molecular Formular: C8H11BClNO4
• Molecular Mass: 231.44124
• Monoisotopic Mass: 231.04696592
• SMILES: O=C(c1ccc(c(c1)N)B(O)O)OC.Cl
• Canonical SMILES: COC(=O)c1ccc(c(c1)N)B(O)O.Cl
• InChI: InChI=1S/C8H10BNO4.ClH/c1-14-8(11)5-2-3-6(9(12)13)7(10)4-5;/h2-4,12-13H,10H2,1H3;1H
• InChIKey: IDUSDMZTKZZVAW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [2-amino-4-(methoxycarbonyl)phenyl]boronic acid hydrochloride
• IUPAC Traditional name: 2-amino-4-(methoxycarbonyl)phenylboronic acid hydrochloride
• Synonyms: 2-Borono-5-(methoxycarbonyl)aniline hydrochloride; 2-Amino-4-(methoxycarbonyl)benzeneboronic acid hydrochloride; Methyl 3-amino-4-boronobenzoate hydrochloride; 2-Amino-4-(methoxycarbonyl)benzeneboronic acid hydrochloride; (2-AMINO-4-METHOXYCARBONYLPHENYL)BORONIC ACID HYDROCHLORIDE; 2-氨基-4-(甲氧基羰基)苯硼酸盐酸盐

Database IDs

• CAS Number: 380430-55-7
• MDL Number: MFCD02258941
• PubChem SID: 162039570
• PubChem CID: 16427083

CALCULATED PROPERTIES

• Acid pKa: 8.602398
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): 1.0038157
• LogD (pH = 7.4): 0.9779071
• Log P: 1.0042
• Molar Refractivity: 47.3292 cm^3
• Polarizability: 19.139017 Å^3
• Polar Surface Area: 92.78 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 200-204°C; 200-204°C

Safety Information

• Storage Warning: Harmful/Irritant/Keep Cold/Store under Argon
• 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%