(isoquinolin-7-yl)boronic acid

• ChemBase ID: 65040
• Molecular Formular: C9H8BNO2
• Molecular Mass: 172.97632
• Monoisotopic Mass: 173.0648089
• SMILES: c1cncc2c1ccc(c2)B(O)O
• Canonical SMILES: OB(c1ccc2c(c1)cncc2)O
• InChI: InChI=1S/C9H8BNO2/c12-10(13)9-2-1-7-3-4-11-6-8(7)5-9/h1-6,12-13H
• InChIKey: SVSZHSMOMDNMLS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (isoquinolin-7-yl)boronic acid
• IUPAC Traditional name: isoquinolin-7-ylboronic acid
• Synonyms: Isoquinoline-7-boronic acid; 7-Boronoisoquinoline

Database IDs

• CAS Number: 1092790-21-0
• MDL Number: MFCD08234617
• PubChem SID: 162030779
• PubChem CID: 23597419

CALCULATED PROPERTIES

• Acid pKa: 8.739426
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 1.2703822
• LogD (pH = 7.4): 1.3099465
• Log P: 1.3301
• Molar Refractivity: 44.8968 cm^3
• Polarizability: 20.17147 Å^3
• Polar Surface Area: 53.35 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Harmful/Irritant/Store under Argon/Keep Cold; IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%; 98%