(3-amino-4-methoxyphenyl)boronic acid hydrochloride

• ChemBase ID: 290789
• Molecular Formular: C7H11BClNO3
• Molecular Mass: 203.43114
• Monoisotopic Mass: 203.0520513
• SMILES: COc1ccc(B(O)O)cc1N.Cl
• Canonical SMILES: COc1ccc(cc1N)B(O)O.Cl
• InChI: InChI=1S/C7H10BNO3.ClH/c1-12-7-3-2-5(8(10)11)4-6(7)9;/h2-4,10-11H,9H2,1H3;1H
• InChIKey: AFCUBRXMMOWVNQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3-amino-4-methoxyphenyl)boronic acid hydrochloride
• IUPAC Traditional name: 3-amino-4-methoxyphenylboronic acid hydrochloride
• Synonyms: (3-Amino-4-methoxyphenyl)boronic acid hydrochloride; 3-AMINO-4-METHOXYPHENYLBORONIC ACID HCL

Database IDs

• CAS Number: 895525-75-4
• PubChem SID: 180676320
• PubChem CID: 44754742

CALCULATED PROPERTIES

• Acid pKa: 8.904756
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): 0.6017984
• LogD (pH = 7.4): 0.59057117
• Log P: 0.6039
• Molar Refractivity: 41.7671 cm^3
• Polarizability: 17.203573 Å^3
• Polar Surface Area: 75.71 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%; 98%