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Home> Encyclopedia >Pharmaceutical Intermediates>Organic Intermediate>Antibiotic and antimicrobial agents
QUINOLIN-7-YLBORONIC ACID structure
QUINOLIN-7-YLBORONIC ACID structure

QUINOLIN-7-YLBORONIC ACID

Iupac Name:quinolin-7-ylboronic acid
CAS No.: 629644-82-2
Molecular Weight:172.98
Modify Date.: 2022-11-05 11:26
1. Names and Identifiers
1.1 Name
QUINOLIN-7-YLBORONIC ACID
1.2 Synonyms

7-Boronoquinoline 7-Quinolinylboronic acid B-7-Quinolinylboronic acid Boronic acid, 7-quinolinyl- Boronic acid, B-7-quinolinyl- quinolin-7-yl-7-boronic acid Quinoline-7-boronic acid

1.3 CAS No.
629644-82-2
1.4 CID
21886457
1.5 Molecular Formula
C9H8BNO2 (isomer)
1.6 Inchi
InChI=1S/C9H8BNO2/c12-10(13)8-4-3-7-2-1-5-11-9(7)6-8/h1-6,12-13H
1.7 InChkey
ZMEMBOIUHLWVRX-UHFFFAOYSA-N
1.8 Canonical Smiles
B(C1=CC2=C(C=CC=N2)C=C1)(O)O
1.9 Isomers Smiles
B(C1=CC2=C(C=CC=N2)C=C1)(O)O
2. Properties
2.1 Density
1.28
2.1 Boiling point
400.3±37.0 °C(Predicted)
2.1 Refractive index
1.645
2.1 Flash Point
195.9±26.5 °C
2.1 Precise Quality
173.06500
2.1 PSA
53.35000
2.1 logP
-0.08540
2.1 pKa
7.43±0.30(Predicted)
3. MSDS

2.Hazard identification

2.1 Classification of the substance or mixture

no data available

2.2 GHS label elements, including precautionary statements

Pictogram(s) no data available
Signal word

no data available

Hazard statement(s)

no data available

Precautionary statement(s)
Prevention

no data available

Response

no data available

Storage

no data available

Disposal

no data available

2.3 Other hazards which do not result in classification

no data available

4. Synthesis Route
5. Precursor and Product
precursor:
25334-12-7
25334-12-7
6. Computational chemical data
  • Molecular Weight: 172.98g/mol
  • Molecular Formula: C9H8BNO2
  • Compound Is Canonicalized: True
  • XLogP3-AA: null
  • Exact Mass: 173.0648087
  • Monoisotopic Mass: 173.0648087
  • Complexity: 177
  • Rotatable Bond Count: 1
  • Hydrogen Bond Donor Count: 2
  • Hydrogen Bond Acceptor Count: 3
  • Topological Polar Surface Area: 53.4
  • Heavy Atom Count: 13
  • Defined Atom Stereocenter Count: 0
  • Undefined Atom Stereocenter Count: 0
  • Defined Bond Stereocenter Count: 0
  • Undefined Bond Stereocenter Count: 0
  • Isotope Atom Count: 0
  • Covalently-Bonded Unit Count: 1
  • CACTVS Substructure Key Fingerprint: AAADccJyMAAAAAAAAAAAAAAAAAAAAAAAAAA8QAAAAAAAAACx8AAoHAAACAAADAjBHgQ8wPIIEACgAzRnRACCgCAxAiAI2CA4ZJgIIOLAkZGEIAhggADIyAcQgIAOAAAAAAACAAAAAAAAAAQAAAAAAAAAAA==
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8. Realated Product Infomation