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

• ChemBase ID: 290815
• Molecular Formular: C8H12BClN2O3
• Molecular Mass: 230.45648
• Monoisotopic Mass: 230.06295033
• SMILES: COC(=N)c1ccc(B(O)O)c(N)c1.Cl
• Canonical SMILES: COC(=N)c1ccc(c(c1)N)B(O)O.Cl
• InChI: InChI=1S/C8H11BN2O3.ClH/c1-14-8(11)5-2-3-6(9(12)13)7(10)4-5;/h2-4,11-13H,10H2,1H3;1H
• InChIKey: KRJBXNLUTWEQPI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [2-amino-4-(methoxymethanimidoyl)phenyl]boronic acid hydrochloride
• IUPAC Traditional name: 2-amino-4-(methoxymethanimidoyl)phenylboronic acid hydrochloride
• Synonyms: (2-Amino-4-(imino(methoxy)methyl)phenyl)boronic acid hydrochloride

Database IDs

• CAS Number: 1217501-29-5
• PubChem SID: 180676346
• PubChem CID: 46739830

CALCULATED PROPERTIES

• Acid pKa: 8.733087
• H Acceptors: 4
• H Donor: 4
• LogD (pH = 5.5): 0.40052882
• LogD (pH = 7.4): 1.0367767
• Log P: 1.0765
• Molar Refractivity: 60.0701 cm^3
• Polarizability: 19.777447 Å^3
• Polar Surface Area: 99.56 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%