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244767-67-7

Basic Information
CAS No.: 244767-67-7
Name: DAPIVIRINE,4-[[4-(2,4,6-TRIMETHYLPHENYL)AMINO]PYRIMIDIN-2-YL]AMINO]BENZONITRILE
Article Data: 6
Molecular Structure:
Molecular Structure of 244767-67-7 (DAPIVIRINE,4-[[4-(2,4,6-TRIMETHYLPHENYL)AMINO]PYRIMIDIN-2-YL]AMINO]BENZONITRILE)
Formula: C20H19N5
Molecular Weight: 329.404
Synonyms: 4-[[4-[(2,4,6-Trimethylphenyl)amino]-2-pyrimidinyl]amino]benzonitrile;R 147681;TMC 120;TMC 120R147681;
Density: 1.23 g/cm3
Boiling Point: 557.9 °C at 760 mmHg
Flash Point: 291.2 °C
PSA: 73.63000
LogP: 4.90668
Synthetic route

potassium cyanide

C19H19BrN4

244767-67-7

dapivirine

Conditions
ConditionsYield
Stage #1: potassium cyanide With acetic acid In ethylene glycol Sealed tube;
Stage #2: C19H19BrN4 With P(t-Bu)3 Palladacycle Gen. 3; potassium acetate In 1,4-dioxane; water at 60℃; for 16h; Sealed tube;
96%

2-chloro-N-mesitylpyrimidin-4-amine

873-74-5

4-Aminobenzonitrile

244767-67-7

dapivirine

Conditions
ConditionsYield
With hydrogenchloride In tetrahydrofuran; ethanol Reflux;42%
88-05-1

2,4,6-trimethylaniline

4-[(4-chloro-2-pyrimidinyl)amino]benzonitrile hydrochloride

244767-67-7

dapivirine

Conditions
ConditionsYield
In 1,4-dioxane
873-74-5

4-Aminobenzonitrile

244767-67-7

dapivirine

Conditions
ConditionsYield
Multi-step reaction with 3 steps
1: N-ethyl-N,N-diisopropylamine / tetrahydrofuran / 20 °C
2: N-ethyl-N,N-diisopropylamine / tetrahydrofuran
3: palladium on activated charcoal; hydrogen
View Scheme
1452007-28-1

4-(4-chloro-6-(mesitylamino)pyrimidin-2-ylamino)benzonitrile

244767-67-7

dapivirine

Conditions
ConditionsYield
With palladium on activated charcoal; hydrogen
329187-59-9

4-((4,6-dichloropyrimidin-2-yl)amino)benzonitrile

244767-67-7

dapivirine

Conditions
ConditionsYield
Multi-step reaction with 2 steps
1: N-ethyl-N,N-diisopropylamine / tetrahydrofuran
2: palladium on activated charcoal; hydrogen
View Scheme
88-05-1

2,4,6-trimethylaniline

244767-67-7

dapivirine

Conditions
ConditionsYield
Multi-step reaction with 2 steps
1: isopropyl alcohol / Reflux
2: hydrogenchloride / tetrahydrofuran; ethanol / Reflux
View Scheme
NaBO3.4H2O

NaBO3.4H2O

244767-67-7

dapivirine

4-[[4-[(2,4,6-trimethylphenyl)amino]-2-pyrimidinyl]amino]benzamide

Conditions
ConditionsYield
In methanol; water0.586 g (56%)
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  • Dapivirine (TMC120)

  • Casno:

    244767-67-7

    Dapivirine (TMC120)

    Min.Order: 0

    FOB Price:  USD $ 0.0-0.0

    good quality, competitive price, thoughtful after sale serviceAppearance:white powder Storage:Keep it in dry,shady and cool place Package:5mg Application:Pharma;Industry;Agricultural;chemical reaserch Transportation:by express or by sea Port:Any port

    Shanghai Yuanye Bio-Technology Co., Ltd. is a comprehensive enterprise of life science, specializing in the research, development and sales of biochemical reagents, analytical stan

  •  Shanghai Yuanye Bio-Technology Co., Ltd.

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    Tel:+86-21-61845781

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  • 244767-67-7

  • Casno:

    244767-67-7

    244767-67-7

    Min.Order: 0

    FOB Price:  USD $ 0.0-0.0

    Good Quality Package:1kg/bag Application:Medical or chemical Transportation:Air/Train/Sea Port:Shenzhen

    Shanghai Chinqesen Biotechnology Co., Ltd. Company slogan:?Innovation, cooperation and win-win Company introduction:?Shanghai Chinqesen Biotechnology Co., Ltd. is a professional ph

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    Tel:+8617316470195

    Address:333 Songze Avenue, Qingpu District, Shanghai

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  • Dapivirine CAS NO.244767-67-7

  • Casno:

    244767-67-7

    Dapivirine CAS NO.244767-67-7

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    Stable supply of goods and provision of high-quality services Application:As raw materials in the field of medicine and biology

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  • Dapivirine

  • Casno:

    244767-67-7

    Dapivirine

    Min.Order: 10 Milligram

    FOB Price:  USD $ 0.0-0.0

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Specification

The Dapivirine is an organic compound with the formula C20H19N5. The systematic name of this chemical is 4-({4-[(2,4,6-trimethylphenyl)amino]pyrimidin-2-yl}amino)benzonitrile. With the CAS registry number 244767-67-7, it is also named as benzonitrile, 4-[[4-[(2,4,6-trimethylphenyl)amino]-2-pyrimidinyl]amino]-. The product's category is Pharmacetical.

Physical properties about Dapivirine are: (1)ACD/LogP: 3.98; (2)ACD/LogD (pH 5.5): 3.86; (3)ACD/LogD (pH 7.4): 3.98; (4)ACD/BCF (pH 5.5): 474.33; (5)ACD/BCF (pH 7.4): 621.81; (6)ACD/KOC (pH 5.5): 2649.94; (7)ACD/KOC (pH 7.4): 3473.85; (8)#H bond acceptors: 5; (9)#H bond donors: 2; (10)#Freely Rotating Bonds: 2; (11)Polar Surface Area: 56.05 Å2; (12)Index of Refraction: 1.648; (13)Molar Refractivity: 97.5 cm3; (14)Molar Volume: 267.7 cm3; (15)Polarizability: 38.65×10-24cm3; (16)Surface Tension: 64.7 dyne/cm; (17)Density: 1.23 g/cm3; (18)Flash Point: 291.2 °C; (19)Enthalpy of Vaporization: 83.98 kJ/mol; (20)Boiling Point: 557.9 °C at 760 mmHg; (21)Vapour Pressure: 1.76E-12 mmHg at 25°C.

You can still convert the following datas into molecular structure:
(1)SMILES: N#Cc1ccc(cc1)Nc2nc(ccn2)Nc3c(cc(cc3C)C)C
(2)InChI: InChI=1/C20H19N5/c1-13-10-14(2)19(15(3)11-13)24-18-8-9-22-20(25-18)23-17-6-4-16(12-21)5-7-17/h4-11H,1-3H3,(H2,22,23,24,25)
(3)InChIKey: ILAYIAGXTHKHNT-UHFFFAOYAS
(4)Std. InChI: InChI=1S/C20H19N5/c1-13-10-14(2)19(15(3)11-13)24-18-8-9-22-20(25-18)23-17-6-4-16(12-21)5-7-17/h4-11H,1-3H3,(H2,22,23,24,25)
(5)Std. InChIKey: ILAYIAGXTHKHNT-UHFFFAOYSA-N