(isoquinolin-5-yl)boronic acid hydrochloride

• ChemBase ID: 92658
• Molecular Formular: C9H9BClNO2
• Molecular Mass: 209.43726
• Monoisotopic Mass: 209.04148661
• SMILES: n1cc2cccc(c2cc1)B(O)O.Cl
• Canonical SMILES: OB(c1cccc2c1ccnc2)O.Cl
• InChI: InChI=1S/C9H8BNO2.ClH/c12-10(13)9-3-1-2-7-6-11-5-4-8(7)9;/h1-6,12-13H;1H
• InChIKey: BCHKZJGKVPKAJO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (isoquinolin-5-yl)boronic acid hydrochloride
• IUPAC Traditional name: isoquinolin-5-ylboronic acid hydrochloride
• Synonyms: Isoquinoline-5-boronic acid hydrochloride 97%; Isoquinoline-5-boronic acid hydrochloride; 异喹啉-5-硼酸盐酸盐

Database IDs

• CAS Number: 371766-08-4
• MDL Number: MFCD03839356; MFCD08235064
• PubChem SID: 162079356
• PubChem CID: 44119819

CALCULATED PROPERTIES

• Acid pKa: 8.615448
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 1.305292
• LogD (pH = 7.4): 1.3042399
• Log P: 1.3301
• Molar Refractivity: 44.8968 cm^3
• Polarizability: 20.173021 Å^3
• Polar Surface Area: 53.35 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 204-206°C; 204-206°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%