[4-(N'-hydroxycarbamimidoyl)phenyl]boronic acid

• ChemBase ID: 87661
• Molecular Formular: C7H9BN2O3
• Molecular Mass: 179.96896
• Monoisotopic Mass: 180.07062256
• SMILES: B(c1ccc(cc1)/C(=N/O)/N)(O)O
• Canonical SMILES: O/N=C(/c1ccc(cc1)B(O)O)\N
• InChI: InChI=1S/C7H9BN2O3/c9-7(10-13)5-1-3-6(4-2-5)8(11)12/h1-4,11-13H,(H2,9,10)
• InChIKey: LTKQMNXFUOIBQG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [4-(N'-hydroxycarbamimidoyl)phenyl]boronic acid; {4-[(Z)-N'-hydroxycarbamimidoyl]phenyl}boronic acid
• IUPAC Traditional name: 4-(N'-hydroxycarbamimidoyl)phenylboronic acid; 4-[(Z)-N'-hydroxycarbamimidoyl]phenylboronic acid
• Synonyms: 4-(N'-Hydroxycarbamimidoyl)benzeneboronic acid 95%; 4-(N-Hydroxycarbamimidoyl)benzeneboronic acid; 4-Amidoximobenzeneboronic acid; (4-(N'-Hydroxycarbamimidoyl)phenyl)boronic acid; 4-羟基甲脒基苯基硼酸

Database IDs

• CAS Number: 913835-61-7
• MDL Number: MFCD08436061
• PubChem SID: 162074701
• PubChem CID: 44119348

CALCULATED PROPERTIES

• Acid pKa: 8.400082
• H Acceptors: 5
• H Donor: 4
• LogD (pH = 5.5): 0.39669877
• LogD (pH = 7.4): 0.3808766
• Log P: 0.4237
• Molar Refractivity: 43.6257 cm^3
• Polarizability: 17.941996 Å^3
• Polar Surface Area: 99.07 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 290-292°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%; 95+%