Quinoline-N-oxide
- Iupac Name：1-oxidoquinolin-1-ium
- CAS No.: 1613-37-2
- Molecular Weight：145.16
- Modify Date.: 2023-05-22 14:45
- Introduction:
ochre to brown crystalline powder and chunks
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1. Names and Identifiers
- 1.1 Name
- Quinoline-N-oxide
- 1.2 Synonyms
1-oxidoquinolin-1-ium EINECS 216-560-6 Glycine, N-(phosphonomethyl)-, potassium salt (1:1) glyphosate-potassium hydrate quinolin-1-ium-1-olate MFCD00006737 Potassium [(phosphonomethyl)amino]acetate Quinoline 1-oxide QUINOLINE N-OXIDE Quinoline N-Oxide Hydrate Quinoline oxide quinolineoxide
- 1.3 CAS No.
- 1613-37-2
- 1.4 CID
- 15366
- 1.5 EINECS(EC#)
- 216-560-6
- 1.6 Molecular Formula
- C9H7NO (isomer)
- 1.7 Inchi
- InChI=1S/C9H7NO/c11-10-7-3-5-8-4-1-2-6-9(8)10/h1-7H
- 1.8 InChkey
- GIIWGCBLYNDKBO-UHFFFAOYSA-N
- 1.9 Canonical Smiles
- [O-][N+]1=C2C=CC=CC2=CC=C1
- 1.10 Isomers Smiles
- C1=CC=C2C(=C1)C=CC=[N+]2[O-]
2. Properties
- 2.1 Density
- 1.13±0.1 g/cm3(Predicted)
- 2.1 Melting point
- 48-53 °C
- 2.1 Boiling point
- 173 °C / 4mmHg
- 2.1 Refractive index
- 1.597
- 2.1 Flash Point
- 135.2°C
- 2.1 Precise Quality
- 145.05300
- 2.1 PSA
- 25.46000
- 2.1 logP
- 2.26830
- 2.1 Λmax
- 335(CHCl3)nm
- 2.2 Appearance
- Ochre to brown Crystalline Powder and Chunks
- 2.3 Chemical Properties
- ochre to brown crystalline powder and chunks
- 2.4 Color/Form
- Ochre to brown
- 2.5 pKa
- 0.87±0.10(Predicted)
3. Safety and Handling
- 3.1 Risk Statements
- S24/25
- 3.1 Safety Statements
- 24/25
- 3.1 Hazard Declaration
- H315
- 3.1 Caution Statement
- P261, P264, P271, P280, P302+P352, P304+P340, P305+P351+P338, P312, P321, P332+P313, P337+P313, P362, P403+P233, P405, P501
- 3.1 RTECS
- VC2340000
- 3.1 Safety
-
Safety Information of Quinoline-N-oxide (CAS NO.1613-37-2):
Safety Statements: 24/25
S24/25:Avoid contact with skin and eyes.
RTECS: VC2335000
- 3.2 Specification
-
Quinoline-N-oxide (CAS NO.1613-37-2), its Synonyms are Quinoline oxide ; Quinoline 1-oxide ; Quinoline, 1-oxide, dihydrate .
5. Synthesis Route
1613-37-2Total: 9 Synthesis Route
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Literatures:
Larionov, Oleg V.; Stephens, David; Mfuh, Adelphe M.; Arman, Hadi D.; Naumova, Anastasia S.; Chavez, Gabriel; Skenderi, Behije Organic and Biomolecular Chemistry, 2014 , vol. 12, # 19 p. 3026 - 3036
Yield: ~97%
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7. Other Information
- 7.0 Metabolism
- Quinoline 1-oxide is a known human metabolite of quinoline.
- 7.1 Chemical Properties
- ochre to brown crystalline powder and chunks
- 7.2 Definition
- ChEBI: Quinoline 1-oxide is a member of quinolines.
- 7.3 Synthesis Reference(s)
- Chemical and Pharmaceutical Bulletin, 30, p. 1680, 1982 DOI: 10.1248/cpb.30.1680
8. Computational chemical data
- Molecular Weight: 145.16g/mol
- Molecular Formula: C9H7NO
- Compound Is Canonicalized: True
- XLogP3-AA: null
- Exact Mass: 145.052763847
- Monoisotopic Mass: 145.052763847
- Complexity: 138
- Rotatable Bond Count: 0
- Hydrogen Bond Donor Count: 0
- Hydrogen Bond Acceptor Count: 1
- Topological Polar Surface Area: 25.5
- Heavy Atom Count: 11
- 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: AAADcYByIAAAAAAAAAAAAAAAAAAAAAAAAAA8QAAAAAAAAACx8AAAHAAEAAAADAjBHgQ8wPIYEACgAzRnRACCgCAxAiAo2CA4ZJoIIOLAkZGEIAhggADIyAcQgIAOAAAAAAACAAAAAAAAAAQAAAAAAAAAAA==
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