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Home> Encyclopedia >Dyestuff Intermediates>Pharmaceutical Intermediates>Organic Intermediate
5-(4-Chlorobutyl)-1-cyclohexanyl tetrazole structure
5-(4-Chlorobutyl)-1-cyclohexanyl tetrazole structure

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 View more+
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

7. Precursor and Product
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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11. Realated Product Infomation