2-(chloromethyl)-4-methylquinazoline
- Iupac Name：2-(chloromethyl)-4-methylquinazoline
- CAS No.: 109113-72-6
- Molecular Weight：192.64
- Modify Date.: 2022-11-11 11:09
- Introduction:
2-(Chloromethyl)-4-methylquinazoline, with the chemical formula C10H9ClN2 and CAS registry number 109113-72-6, is a compound known for its potential applications in the field of medicinal chemistry. This compound is characterized by the presence of a chloromethyl group and a methyl group attached to a quinazoline ring. It may exhibit interesting pharmacological properties due to its structural features. Further research is needed to explore its potential as a therapeutic agent or as a building block for the synthesis of biologically active compounds.
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1. Names and Identifiers
- 1.1 Name
- 2-(chloromethyl)-4-methylquinazoline
- 1.2 Synonyms
2-(3-HYDROXY-5-METHOXY-2-PROPYLPHENYL)ACETIC ACID 2-(chloro methyl)-4-methyl quinazoline 2-(chloromethyl)-4-methylquinazoline 2-(chloromethyl)-4-methylquizoline 2-chloroMethyl-4-Methyl quinaoline 2-Chloromethyl-4-methylchinazolin 2-chloromethyl-4-methylquinazoline Linagliptin interMediate A Linagliptin INT3 Linaint-I Quinazoline, 2-(chloromethyl)-4-methyl- Quinazoline,2-(chloroMethyl)-4-Methyl-
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- 1.3 CAS No.
- 109113-72-6
- 1.4 CID
- 241518
- 1.5 EINECS(EC#)
- 1308068-626-2
- 1.6 Molecular Formula
- C10H9ClN2 (isomer)
- 1.7 Inchi
- InChI=1S/C10H9ClN2/c1-7-8-4-2-3-5-9(8)13-10(6-11)12-7/h2-5H,6H2,1H3
- 1.8 InChIkey
- UHCUBOJGMLASBY-UHFFFAOYSA-N
- 1.9 Canonical Smiles
- CC1=NC(=NC2=CC=CC=C12)CCl
- 1.10 Isomers Smiles
- CC1=NC(=NC2=CC=CC=C12)CCl
2. Properties
- 2.1 Density
- 1.251
- 2.1 Melting point
- 61 - 63 °C
- 2.1 Boiling point
- 240.039 °C at 760 mmHg
- 2.1 Refractive index
- 1.631
- 2.1 Flash Point
- 122.14 °C
- 2.1 Precise Quality
- 192.04500
- 2.1 PSA
- 25.78000
- 2.1 logP
- 2.67700
- 2.1 Λmax
- 318nm(EtOH)(lit.)
- 2.2 Appearance
- Not Available
- 2.3 Chemical Properties
- White to yellow powder
- 2.4 Color/Form
- Powder
- 2.5 pKa
- 1.86±0.50(Predicted)
- 2.6 StorageTemp
- Keep in dark place,Inert atmosphere,2-8°C
3. Safety and Handling
- 3.1 Packing Group
- III
- 3.1 Hazard Class
- 8
- 3.1 RIDADR
- 3261
4. 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
5. Synthesis Route
109113-72-6Total: 3 Synthesis Route
7. Other Information
- 7.0 Chemical Properties
- White to yellow powder
- 7.1 Synthesis Reference(s)
- Journal of Heterocyclic Chemistry, 23, p. 1263, 1986 DOI: 10.1002/jhet.5570230458
8. Computational chemical data
- Molecular Weight: 192.64g/mol
- Molecular Formula: C10H9ClN2
- Compound Is Canonicalized: True
- XLogP3-AA: null
- Exact Mass: 192.0454260
- Monoisotopic Mass: 192.0454260
- Complexity: 174
- Rotatable Bond Count: 1
- Hydrogen Bond Donor Count: 0
- Hydrogen Bond Acceptor Count: 2
- Topological Polar Surface Area: 25.8
- 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: AAADccBzAAAEAAAAAAAAAAAAAAAAAAAAAAA8QAAAAAAAAACx8AAAHAIAAAAADAuBH0Az0PYIEACgAyZiZACCgCkhAqAJmCAwZJiIKKLA2dHEJAhogALIyCcQgIAOAAAAAAACAAAAAAAAAAQAAAAAAAAAAA==
9. Question & Answer
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Introduction 2-(chloromethyl)-4-methylquinazoline is an important intermediate for the synthesis of Liraglutide, with a molecular formula of C10H9ClN2. It appears as a white powder. Figure 1: 2-(chlor..
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Introduction 2-(chloromethyl)-4-methylquinazoline is a compound with the chemical formula C8H8ClN3 and a molecular weight of 192.645. It is a white to light yellow crystalline solid. Linagliptin, deve..
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