(2-chloroquinolin-3-yl)boronic acid

• ChemBase ID: 64296
• Molecular Formular: C9H7BClNO2
• Molecular Mass: 207.42138
• Monoisotopic Mass: 207.02583655
• SMILES: c1(c(nc2c(c1)cccc2)Cl)B(O)O
• Canonical SMILES: OB(c1cc2ccccc2nc1Cl)O
• InChI: InChI=1S/C9H7BClNO2/c11-9-7(10(13)14)5-6-3-1-2-4-8(6)12-9/h1-5,13-14H
• InChIKey: JAQXYUOPSOXQCG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2-chloroquinolin-3-yl)boronic acid
• IUPAC Traditional name: 2-chloroquinolin-3-ylboronic acid
• Synonyms: (2-chloro-3-quinolinyl)boronic acid; 3-Borono-2-chloroquinoline; (2-Chloro-3-quinolinyl)boronic acid; 2-Chloroquinoline-3-boronic acid; 2-Chloroquinolin-3-ylboronic acid; 2-Chloro-3-quinolineboronic acid; 2-Chloroquinoline-3-boronic acid; 2-Chloroquinoline-3-boronic acid; 2-氯喹啉-3-硼酸; 2-氯-3-喹啉硼酸; 2-氯喹啉-3-硼酸

Database IDs

• CAS Number: 128676-84-6
• MDL Number: MFCD01114675
• PubChem SID: 162030035
• PubChem CID: 4198643

CALCULATED PROPERTIES

• Acid pKa: 8.145671
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 2.6169238
• LogD (pH = 7.4): 2.5464947
• Log P: 2.6179
• Molar Refractivity: 50.3909 cm^3
• Polarizability: 22.084843 Å^3
• Polar Surface Area: 53.35 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 144-147°C

Safety Information

• Storage Warning: IRRITANT; Irritant
• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38
• Safety Statements: 26-37
• TSCA Listed: false; 否
• GHS Pictograms: GHS07
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P280G-P305+P351+P338
• Personal Protective Equipment: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter
• Storage Temperature: 2-8°C

Product Information

• Purity: ≥95%; 97%; 98%
• Empirical Formula (Hill Notation): C9H7BClNO2

DETAILS

Sigma Aldrich - 696684

Application
May contain varying amounts of anhydride
Reactant for:
• Preparation of pyrazolopyrimidinamine derivatives as inhibitors of tyrosine and phosphinositide kinase1
Packaging
1 g in glass bottle