Cariporide supplier | CasNO.159138-80-4

Name
Cariporide
EINECS 1592732-453-0
CAS No. 159138-80-4
Article Data2
CAS DataBase
Density 1.34 g/cm³
Solubility
Melting Point 90-94° (dec)
Formula C₁₂H₁₇N₃O₃S
Boiling Point 542.8 °C at 760 mmHg
Molecular Weight 283.351
Flash Point 282.1 °C
Transport Information
Appearance
Safety
Risk Codes
Molecular Structure
Hazard Symbols
Synonyms N-(Diaminomethylidene)-3-methylsulfonyl-4-propan-2-ylbenzamide;Benzamide,N-(aminoiminomethyl)-4-(1-methylethyl)-3-(methylsulfonyl)-;Cariporide [INN];N-Carbamimidoyl-4-isopropyl-3-(methylsulfonyl)benzamide;N-(4-Isopropyl-3-methanesulfonyl-benzoyl)-guanidine;HOE 642;N-(Aminoiminomethyl)-4-(1-methylethyl)-3-(methylsulfonyl)benzamide;
PSA 123.99000
LogP 3.10850

Synthetic route

: 167764-63-8
3-Methylsulfonyl-4-i-propylbenzoyl Chloride

: 50-01-1
guanidine hydrochloride

: 159138-80-4
cariporide

Conditions

Conditions	Yield
With sodium hydroxide In tetrahydrofuran; water at 30 - 40℃; for 4h;

: 159139-34-1
2-Isopropyl-5-carboxybenzenesulfinic acid

: 159138-80-4
cariporide

Conditions

Conditions	Yield
Multi-step reaction with 3 steps 1: sodium hydroxide / water; N,N-dimethyl-formamide / 3 h / 60 °C 2: thionyl chloride / toluene / 1 h / Heating / reflux 3: sodium hydroxide / tetrahydrofuran; water / 4 h / 30 - 40 °C View Scheme

: 536-66-3
4-Isopropylbenzoic acid

: 159138-80-4
cariporide

Conditions

Conditions	Yield
Multi-step reaction with 5 steps 1: chlorosulfonic acid / 3 h / 95 °C 2: sodium hydroxide; sodium sulfite / water / 60 °C / pH 9 - 10 3: sodium hydroxide / water; N,N-dimethyl-formamide / 3 h / 60 °C 4: thionyl chloride / toluene / 1 h / Heating / reflux 5: sodium hydroxide / tetrahydrofuran; water / 4 h / 30 - 40 °C View Scheme

: 159139-35-2
3-Methanesulfonyl-4-iso-propylbenzoic Acid

: 159138-80-4
cariporide

Conditions

Conditions	Yield
Multi-step reaction with 2 steps 1: thionyl chloride / toluene / 1 h / Heating / reflux 2: sodium hydroxide / tetrahydrofuran; water / 4 h / 30 - 40 °C View Scheme

: 59815-29-1
3-(chlorosulfonyl)-4-isopropylbenzoic acid

: 159138-80-4
cariporide

Conditions

Conditions	Yield
Multi-step reaction with 4 steps 1: sodium hydroxide; sodium sulfite / water / 60 °C / pH 9 - 10 2: sodium hydroxide / water; N,N-dimethyl-formamide / 3 h / 60 °C 3: thionyl chloride / toluene / 1 h / Heating / reflux 4: sodium hydroxide / tetrahydrofuran; water / 4 h / 30 - 40 °C View Scheme

: 159138-80-4
cariporide

: bis(3-methylsulfonyl-4-i-propylbenzoyl)guanidine

Conditions

Conditions	Yield
With potassium carbonate; sodium chloride In hydrogenchloride; diethyl ether; water; N,N-dimethyl-formamide

: 75-75-2
methanesulfonic acid

: 159138-80-4
cariporide

: (4-isopropyl-3-methanesulfonylbenzoyl)guanidine methanesulfonate

Cariporide Specification

The Cariporide, with the CAS registry number 159138-80-4, is also known as Benzamide,N-(aminoiminomethyl)-4-(1-methylethyl)-3-(methylsulfonyl)-. This chemical's molecular formula is C₁₂H₁₇N₃O₃S and molecular weight is 283.35. What's more, its IUPAC name is N-(diaminomethylidene)-3-methylsulfonyl-4-propan-2-ylbenzamide. Its classification codes are: (1)Anti-Arrhythmia Agents; (2)Cardiovascular Agents. This chemical is a selective Na⁺-H⁺ exchange inhibitor. It has been shown to actively suppress the cell death caused by oxidative stress.

Physical properties of Cariporide are: (1)ACD/LogP: 0.40; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 0.39; (4)ACD/LogD (pH 7.4): 0.4; (5)ACD/BCF (pH 5.5): 1.17; (6)ACD/BCF (pH 7.4): 1.19; (7)ACD/KOC (pH 5.5): 38.86; (8)ACD/KOC (pH 7.4): 39.3; (9)#H bond acceptors: 6; (10)#H bond donors: 4; (11)#Freely Rotating Bonds: 4; (12)Polar Surface Area: 78.43 Å²; (13)Index of Refraction: 1.601; (14)Molar Refractivity: 72.23 cm³; (15)Molar Volume: 210.5 cm³; (16)Polarizability: 28.63×10^-24cm³; (17)Surface Tension: 50.4 dyne/cm; (18)Density: 1.34 g/cm³; (19)Flash Point: 282.1 °C; (20)Enthalpy of Vaporization: 82.1 kJ/mol; (21)Boiling Point: 542.8 °C at 760 mmHg; (22)Vapour Pressure: 7.62E-12 mmHg at 25°C.

You can still convert the following datas into molecular structure:
(1)Canonical SMILES: CC(C)C1=C(C=C(C=C1)C(=O)N=C(N)N)S(=O)(=O)C
(2)InChI: InChI=1S/C12H17N3O3S/c1-7(2)9-5-4-8(11(16)15-12(13)14)6-10(9)19(3,17)18/h4-7H,1-3H3,(H4,13,14,15,16)
(3)InChIKey: IWXNYAIICFKCTM-UHFFFAOYSA-N

Product Name

Cariporide

Synthetic route

Cariporide Specification

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