5-(4-Chlorobutyl)-1-cyclohexanyl tetrazole
- Iupac Name:5-(4-chlorobutyl)-1-cyclohexyltetrazole
- CAS No.: 73963-42-5
- Molecular Weight:242.75
- Modify Date.: 2022-11-25 02:15
- Introduction: An impurity of Cilostazol. 5-(4-Chlorobutyl)-1-cyclohexanyl tetrazole Preparation Products And Raw materials Raw materials
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1. Names and Identifiers
- 1.1 Name
- 5-(4-Chlorobutyl)-1-cyclohexanyl tetrazole
- 1.2 Synonyms
1H-Tetrazole, 5-(4-chlorobutyl)-1-cyclohexyl- 5-(4-Chlorobutyl)-1-cyclohexyl-1H-tetrazole 6-HQ 6-HYDROXY-1,2,3,4-TETRAHYDRO-2-QUINOLINONE 6-HYDROXY-3,4-DIHYDRO-1H-QUINOLIN-2-ONE 6-HYDROXY-3,4-DIHYDRO-2-QUINOLINONE 6-HYDROXY-3,4-DIHYDROCARBOSTYRIL 6-HYDROXY-3,4-DIHYDROQUINOLIN-2(1H)-ONE 6-HYDROXY-3,4-DIHYDROQUINOLONE 6-HYDROXYL-3,4-DIHYDROCARBOSTYRIL MFCD02179410 T5NNNNJ E4G A- AL6TJ
- 1.3 CAS No.
- 73963-42-5
- 1.4 CID
- 11218739
- 1.5 EINECS(EC#)
- 616-036-0
- 1.6 Molecular Formula
- C11H19ClN4 (isomer)
- 1.7 Inchi
- InChI=1S/C11H19ClN4/c12-9-5-4-8-11-13-14-15-16(11)10-6-2-1-3-7-10/h10H,1-9H2
- 1.8 InChkey
- INTQSGGUSUSCTJ-UHFFFAOYSA-N
- 1.9 Canonical Smiles
- C1CCC(CC1)N2C(=NN=N2)CCCCCl
- 1.10 Isomers Smiles
- C1CCC(CC1)N2C(=NN=N2)CCCCCl
2. Properties
- 2.1 Density
- 1.29
- 2.1 Melting point
- 49-52℃
- 2.1 Boiling point
- 425.2 °C at 760 mmHg
- 2.1 Refractive index
- 1.622
- 2.1 Flash Point
- 210.9 °C
- 2.1 Precise Quality
- 242.13000
- 2.1 PSA
- 43.60000
- 2.1 logP
- 2.73980
- 2.1 Appearance
- white solid
- 2.2 Chemical Properties
- White Solid
- 2.3 pKa
- 1.23±0.10(Predicted)
- 2.4 Water Solubility
- Appearance:slightly yellow powder
Transport Information:25kgs
Hazard Symbols:UN NO.
- 2.5 StorageTemp
- Sealed in dry,2-8°C
3. Use and Manufacturing
- 3.1 Usage
- An impurity of Cilostazol. 5-(4-Chlorobutyl)-1-cyclohexanyl tetrazole Preparation Products And Raw materials Raw materials
4. Safety and Handling
- 4.1 Hazard Codes
- Xi
- 4.1 Hazard Declaration
- H228
- 4.1 Caution Statement
- P210, P240, P241, P264, P280, P302+P352, P305+P351+P338, P321, P332+P313, P337+P313, P362, P37, P378
- 4.1 Safety
- Hazard Codes:Xi
- 4.2 Specification
-
The?5-(4-Chlorobutyl)-1-cyclohexanyl tetrazole?with cas registry number of 73963-42-5 is also called 5-(4-Chlorobutyl)-1-cyclohexyl-1H-tetrazole which is also its systematic name. It is white solid. It belongs to the following categories: Tetrazoles; Heterocycles. It is used as intermediate of cilostazol.
The physical properties about this chemical are:?(1)ACD/LogP: 2.61; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 2.61; (4)ACD/LogD (pH 7.4): 2.61; (5)ACD/BCF (pH 5.5): 56.73; (6)ACD/BCF (pH 7.4): 56.73; (7)ACD/KOC (pH 5.5): 626.59; (8)ACD/KOC (pH 7.4): 626.59; (9)#H bond acceptors: 4; (10)#H bond donors: 0; (11)#Freely Rotating Bonds: 5; (12)Index of Refraction: 1.622; (13)Molar Refractivity: 65.85 cm3; (14)Molar Volume: 186.9 cm3; (15)Surface Tension: 47.8 dyne/cm; (16)Density: 1.29 g/cm3; (17)Flash Point: 210.9 °C; (18)Enthalpy of Vaporization: 67.98 kJ/mol; (19)Boiling Point: 425.2 °C at 760 mmHg; (20)Vapour Pressure: 1.95E-07 mmHg at 25°C.
You can still convert the following datas into molecular structure:
(1)SMILES: ClCCCCc1nnnn1C2CCCCC2;
(2)InChI: InChI=1/C11H19ClN4/c12-9-5-4-8-11-13-14-15-16(11)10-6-2-1-3-7-10/h10H,1-9H2;
(3)InChIKey: INTQSGGUSUSCTJ-UHFFFAOYAP
5. MSDS
2.Hazard identification
2.1 Classification of the substance or mixture
Flammable solids, Category 2
Skin irritation, Category 2
Eye irritation, Category 2
2.2 GHS label elements, including precautionary statements
Pictogram(s) | |
Signal word | Warning |
Hazard statement(s) | H228 Flammable solid H315 Causes skin irritation H319 Causes serious eye irritation |
Precautionary statement(s) | |
Prevention | P210 Keep away from heat, hot surfaces, sparks, open flames and other ignition sources. No smoking. P240 Ground and bond container and receiving equipment. P241 Use explosion-proof [electrical/ventilating/lighting/...] equipment. P280 Wear protective gloves/protective clothing/eye protection/face protection. P264 Wash ... thoroughly after handling. |
Response | P370+P378 In case of fire: Use ... to extinguish. P302+P352 IF ON SKIN: Wash with plenty of water/... P321 Specific treatment (see ... on this label). P332+P313 If skin irritation occurs: Get medical advice/attention. P362+P364 Take off contaminated clothing and wash it before reuse. P305+P351+P338 IF IN EYES: Rinse cautiously with water for several minutes. Remove contact lenses, if present and easy to do. Continue rinsing. P337+P313 If eye irritation persists: Get medical advice/attention. |
Storage | none |
Disposal | none |
2.3 Other hazards which do not result in classification
none
6. Synthesis Route
73963-42-5Total: 2 Synthesis Route
8. Other Information
- 8.0 Chemical Properties
- White Solid
- 8.1 Uses
- An impurity of Cilostazol.
- 8.2 Uses
- An impurity of Cilostazol (C441500(P)), which is a potent phosphodiesterase III A (PDE3A) inhibitor (IC50=0.2uM) and inhibitor of adenosine uptake. Has antimitogenic, antithrombotic, vasodilatory and cardiotonic properties and affects lipid levels in vivo.
9. Computational chemical data
- Molecular Weight: 242.75g/mol
- Molecular Formula: C11H19ClN4
- Compound Is Canonicalized: True
- XLogP3-AA: 2.9
- Exact Mass: 242.1298243
- Monoisotopic Mass: 242.1298243
- Complexity: 196
- Rotatable Bond Count: 5
- Hydrogen Bond Donor Count: 0
- Hydrogen Bond Acceptor Count: 3
- Topological Polar Surface Area: 43.6
- Heavy Atom Count: 16
- 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: AAADceBzgAAEAAAAAAAAAAAAAAAAAWAAAAAwAAAAAAAAAAABgAAAHAIIAAAACCvBA0QBEAYIAAAiAAIgJAAAAAMAgIAVQAA4AgCAAAIBiAAEAAAAAAKAAAEQAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==
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