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Home> Encyclopedia >Pharmaceutical Intermediates>Organic Intermediate>Organic Intermediates
Quinoline-5-carboxaldehyde structure
Quinoline-5-carboxaldehyde structure

Quinoline-5-carboxaldehyde

Iupac Name:quinoline-5-carbaldehyde
CAS No.: 22934-41-4
Molecular Weight:157.172
Modify Date.: 2022-11-22 15:54
Introduction:

General procedure: To a solution of 15 13a (100mg, 0.48mmol) in dry 52 THF (1.5mL) at?78°C 21 nBuLi (2.5M in 201 n-hexane, 300μL, 0.72mmol) was added dropwise. The resulting solution turned to red and 20 DMF (192μL, 2.49mmol) was added. After 10minat?78°C the mixture was quenched with 66 water. The reaction was poured into a saturated aqueous solution of 202 NaHCO

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1. Names and Identifiers
1.1 Name
Quinoline-5-carboxaldehyde
1.2 Synonyms

5-Formylquinoline 5-Formylquinoline, 5-Formyl-1-azanaphthalene 5-Quinolinecarbaldehyde CHEMBRDG-BB 4300479 Quinoline-5-carbaldehyde(QUC) quinoline-5-carbaldehyde(SALTDATA: FREE) RARECHEM AK ML 0025

1.3 CAS No.
22934-41-4
1.4 CID
3543386
1.5 EINECS(EC#)
000-000-0
1.6 Molecular Formula
C10H7NO (isomer)
1.7 Inchi
InChI=1S/C10H7NO/c12-7-8-3-1-5-10-9(8)4-2-6-11-10/h1-7H
1.8 InChIkey
BNEVFKZLYCGDFG-UHFFFAOYSA-N
1.9 Canonical Smiles
C1=CC(=C2C=CC=NC2=C1)C=O
1.10 Isomers Smiles
C1=CC(=C2C=CC=NC2=C1)C=O
2. Properties
2.1 Density
1.223
2.1 Melting point
95-96°C
2.1 Boiling point
314.3°Cat760mmHg
2.1 Refractive index
1.687
2.1 Flash Point
151.9°C
2.1 Precise Quality
157.05300
2.1 PSA
29.96000
2.1 logP
2.04730
2.1 Storage
Air Sensitive. Ambient temperatures.
2.2 pKa
3.94±0.12(Predicted)
2.3 Water Solubility
Slightly soluble in water.
3. Use and Manufacturing
3.1 Produe Method

4. Safety and Handling
4.1 Risk Statements
36/37/38
4.1 Safety Statements
26-36/37/39
4.1 Hazard Class
IRRITANT
4.1 Hazard Declaration
H302
4.1 Caution Statement
P261, P264, P270, P271, P280, P301+P312, P302+P352, P304+P312, P304+P340, P305+P351+P338, P312, P321, P322, P330, P332+P313, P337+P313, P362, P363, P403+P233, P405, P501
4.1 Sensitive
Air Sensitive
4.2 Specification

The Quinoline-5-carboxaldehyde with its cas register number is 22934-41-4. It also can be called as 5-Quinolinecarboxaldehyde and the Systematic name about this chemical is quinoline-5-carbaldehyde. It belongs to the following product categories, such as Aldehyde and Quinoline Derivertives.

Physical properties about Quinoline-5-carboxaldehyde are: (1)ACD/LogP: 1.36; (2)ACD/LogD (pH 5.5): 1.34; (3)ACD/LogD (pH 7.4): 1.36; (4)ACD/BCF (pH 5.5): 6.14; (5)ACD/BCF (pH 7.4): 6.31; (6)ACD/KOC (pH 5.5): 126.65; (7)ACD/KOC (pH 7.4): 130.04; (8)#H bond acceptors: 2; (9)#Freely Rotating Bonds: 1; (10)Polar Surface Area: 29.96Å2; (11)Index of Refraction: 1.687; (12)Molar Refractivity: 48.93 cm3; (13)Molar Volume: 128.4 cm3; (14)Polarizability: 19.4x10-24cm3; (15)Surface Tension: 55.3 dyne/cm; (16)Enthalpy of Vaporization: 55.55 kJ/mol; (17)Vapour Pressure: 0.00047 mmHg at 25°C.

When you are using this chemical, please be cautious about it as the following:
This chemical is irritating to eyes, respiratory system and skin. When you are using it, wear suitable protective clothing, gloves and eye/face protection. In case of contact with eyes, rinse immediately with plenty of water and seek medical advice.

You can still convert the following datas into molecular structure:
(1)SMILES: O=Cc1cccc2ncccc12
(2)InChI: InChI=1/C10H7NO/c12-7-8-3-1-5-10-9(8)4-2-6-11-10/h1-7H
(3)InChIKey: BNEVFKZLYCGDFG-UHFFFAOYAJ
(4)Std. InChI: InChI=1S/C10H7NO/c12-7-8-3-1-5-10-9(8)4-2-6-11-10/h1-7H
(5)Std. InChIKey: BNEVFKZLYCGDFG-UHFFFAOYSA-N

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5. MSDS

2.Hazard identification

2.1 Classification of the substance or mixture

Not classified.

2.2 GHS label elements, including precautionary statements

Pictogram(s)
Signal word

Warning

Hazard statement(s)

H315 Causes skin irritation

H319 Causes serious eye irritation

H335 May cause respiratory irritation

Precautionary statement(s)
Prevention

none

Response

none

Storage

none

Disposal

none

2.3 Other hazards which do not result in classification

none

9. Other Information
9.0 Usage
Quinoline-5-carboxaldehyde is used as a precursor in the preparation of pharmaceuticals.
10. Computational chemical data
  • Molecular Weight: 157.172g/mol
  • Molecular Formula: C10H7NO
  • Compound Is Canonicalized: True
  • XLogP3-AA: null
  • Exact Mass: 157.052763847
  • Monoisotopic Mass: 157.052763847
  • Complexity: 169
  • Rotatable Bond Count: 1
  • Hydrogen Bond Donor Count: 0
  • Hydrogen Bond Acceptor Count: 2
  • Topological Polar Surface Area: 30
  • Heavy Atom Count: 12
  • 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: AAADcYByIAAAAAAAAAAAAAAAAAAAAAAAAAA8QAAAAAAAAACx8AAAHgAAAAAADAjhngY8wPIIEACoAzx3xACCgCA1AiAI2CE4ZNgIIPLAlZGEIQhggADIyYcciICOgAAAQAASAAAAAACAACQAAAAAAAAAAA==
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