8-Amino-4-oxo-2-(tetrazol-5-yl)-4H-1-benzopyran
- Iupac Name：8-amino-2-(2H-tetrazol-5-yl)chromen-4-one
- CAS No.: 110683-22-2
- Molecular Weight：229.19
- Modify Date.: 2022-11-22 16:52
- Introduction: Pranlukast intermediate. 8-Amino-4-oxo-2-(tetrazol-5-yl)-4H-1-benzopyranSupplier
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1. Names and Identifiers
- 1.1 Name
- 8-Amino-4-oxo-2-(tetrazol-5-yl)-4H-1-benzopyran
- 1.2 Synonyms
4H-1-Benzopyran-4-one, 8-amino-2-(1H-tetrazol-5-yl)- 4H-1-benzopyran-4-one, 8-amino-2-(2H-tetrazol-5-yl)- 8-AMINO-2-(1H-TETRAZOL-5-YL)-4H-1-BENZOPYRAN-4-ONE 8-amino-2-(1H-tetrazol-5-yl)-4H-1-benzopyran-4-one (intermediate of pranlukast) 8-Amino-2-(1H-tetrazol-5-yl)-4H-1-benzopyran-4-one (Pranlukast) 8-AMino-2-(1H-tetrazol-5-yl)-4H-1-benzopyran-4-one hydrochloride 8-AMino-2-(1H-tetrazol-5-yl)-4H-chroMen-4-one 8-AMino-2-(2H-tetrazol-5-yl)-4H-1-benzopyran-4-one 8-Amino-2-(2H-tetrazol-5-yl)-4H-chromen-4-one 8-amino-2-tetrazol-5-yl-4-oxo-4H-1-benzopyran 8-AMINO-4-OXO-2-(1H-TETRAZOLE-5-YL)-4H-1-BENZOPYRAN HYDROCHLORIDE 8-AMino-4-oxo-2-(tetrazol-5-yl)benzopyran
- 1.3 CAS No.
- 110683-22-2
- 1.4 CID
- 11831208
- 1.5 EINECS(EC#)
- 1312995-182-4
- 1.6 Molecular Formula
- C10H7N5O2 (isomer)
- 1.7 Inchi
- InChI=1S/C10H7N5O2/c11-6-3-1-2-5-7(16)4-8(17-9(5)6)10-12-14-15-13-10/h1-4H,11H2,(H,12,13,14,15)
- 1.8 InChkey
- GSZQAIJMONCDFZ-UHFFFAOYSA-N
- 1.9 Canonical Smiles
- C1=CC2=C(C(=C1)N)OC(=CC2=O)C3=NNN=N3
- 1.10 Isomers Smiles
- C1=CC2=C(C(=C1)N)OC(=CC2=O)C3=NNN=N3
2. Properties
- 2.1 Density
- 1.642
- 2.1 Melting point
- >280°C (dec.)
- 2.1 Boiling point
- 515°C at 760 mmHg
- 2.1 Refractive index
- 1.755
- 2.1 Flash Point
- 265.2°C
- 2.1 Precise Quality
- 229.06000
- 2.1 PSA
- 110.69000
- 2.1 logP
- 1.13650
- 2.1 Appearance
- Yellow solid
- 2.2 Storage
- Refrigerator, Under Inert Atmosphere
- 2.3 Chemical Properties
- Yellow Solid
- 2.4 pKa
- 5.00±0.10(Predicted)
- 2.5 StorageTemp
- Keep in dark place,Inert atmosphere,2-8°C
3. Use and Manufacturing
- 3.1 Usage
- Pranlukast intermediate. 8-Amino-4-oxo-2-(tetrazol-5-yl)-4H-1-benzopyranSupplier
4. Safety and Handling
- 4.1 Specification
-
?8-Amino-2-(1H-tetrazol-5-yl)-4H-1-benzopyran-4-one , its cas register number is 110683-22-2. It also can be called 8-Amino-4-oxo-2-(tetrazol-5-yl)-4H-1-benzopyran ; 4H-1-Benzopyran-4-one,8-amino-2-(2H-tetrazol-5-yl)- .
5. 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
6. Synthesis Route
110683-22-2Total: 1 Synthesis Route
8. Other Information
- 8.0 Chemical Properties
- Yellow Solid
- 8.1 Uses
- Pranlukast intermediate.
9. Computational chemical data
- Molecular Weight: 229.19g/mol
- Molecular Formula: C10H7N5O2
- Compound Is Canonicalized: True
- XLogP3-AA: 0.1
- Exact Mass: 229.05997448
- Monoisotopic Mass: 229.05997448
- Complexity: 359
- Rotatable Bond Count: 1
- Hydrogen Bond Donor Count: 2
- Hydrogen Bond Acceptor Count: 6
- Topological Polar Surface Area: 107
- Heavy Atom Count: 17
- 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: AAADcYBzsAAAAAAAAAAAAAAAAAAAAWAAAAAwQAAAAAAAAACBwAAAHgAYAAAADAyBmwAx1oRCBACqAqZyYASCCAIkIgAcqAEFbNgOJjaEtZuDOWDk8BEI6YecyKCOAAAAQAAIEAAAAACAABAgAAAAAAAAAA==
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