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31169-27-4

Basic Information
CAS No.: 31169-27-4
Name: Thieno[3,2-d]pyrimidine,7-bromo-4-chloro-
Article Data: 21
Cas Database
Molecular Structure:
Molecular Structure of 31169-27-4 (Thieno[3,2-d]pyrimidine,7-bromo-4-chloro-)
Formula: C6H2BrClN2S
Molecular Weight: 249.518
Synonyms: 7-BROMO-4-CHLOROTHIENO[3,2-D]PYRIMIDINE
EINECS: N/A
Density: 1.955 g/cm3
Melting Point: N/A
Boiling Point: 345.453 °C at 760 mmHg
Flash Point: 162.724 °C
Solubility: N/A
Appearance: N/A
Hazard Symbols: T
Risk Codes: 25
Safety: 45
Transport Information: N/A
PSA: 54.02000
LogP: 3.10720
Synthetic route
1246223-38-0

7-bromo-4-(methylsulfanyl)thieno[3,2-d]pyrimidine

31169-27-4

7-bromo-4-chlorothieno[3,2-d]pyrimidine

Conditions
ConditionsYield
With sulfuryl dichloride In dichloromethane; acetonitrile at 0℃; for 0.5h;99%
31169-25-2

7-bromothieno[3,2-d]pyrimidine-4(3H)-one

31169-27-4

7-bromo-4-chlorothieno[3,2-d]pyrimidine

Conditions
ConditionsYield
With trichlorophosphate for 2h; Heating / reflux;95%
With oxalyl dichloride; N,N-dimethyl-formamide In dichloromethane for 3h; Reflux;85%
With oxalyl dichloride; N,N-dimethyl-formamide In dichloromethane for 3h; Reflux;85%

7-bromo-4-hydroxythienopyrimidine

31169-27-4

7-bromo-4-chlorothieno[3,2-d]pyrimidine

Conditions
ConditionsYield
With trichlorophosphate at 125℃; for 6h; Temperature; Time;89%
aqueous sodium chloride

aqueous sodium chloride

31169-25-2

7-bromothieno[3,2-d]pyrimidine-4(3H)-one

31169-27-4

7-bromo-4-chlorothieno[3,2-d]pyrimidine

Conditions
ConditionsYield
With sodium hydrogencarbonate In trichlorophosphate82%
16234-10-9

3H-thieno[3,2-d]pyrimidin-4-one

A

31169-27-4

7-bromo-4-chlorothieno[3,2-d]pyrimidine

B

31169-25-2

7-bromothieno[3,2-d]pyrimidine-4(3H)-one

Conditions
ConditionsYield
With bromine; sodium hydrogencarbonate In acetic acidA n/a
B 64%
16269-66-2

4-chlorothieno[3,2-d]pyrimidine

31169-27-4

7-bromo-4-chlorothieno[3,2-d]pyrimidine

Conditions
ConditionsYield
With N-Bromosuccinimide; acetic acid In acetonitrile at 85℃; for 18h;20%
With N-Bromosuccinimide; acetic acid In acetonitrile at 85℃; for 18h;
16234-10-9

3H-thieno[3,2-d]pyrimidin-4-one

31169-27-4

7-bromo-4-chlorothieno[3,2-d]pyrimidine

Conditions
ConditionsYield
Multi-step reaction with 2 steps
1: Br2
2: POCl3
View Scheme
Multi-step reaction with 2 steps
1: Br2
2: POCl3, Py
View Scheme
Multi-step reaction with 2 steps
1: bromine / acetic acid / 10 h / 120 °C / sealed reactor
2: trichlorophosphate / 3 h / 150 °C
View Scheme
22288-78-4

Methyl 3-aminothiophene-2-carboxylate

31169-27-4

7-bromo-4-chlorothieno[3,2-d]pyrimidine

Conditions
ConditionsYield
Multi-step reaction with 3 steps
1.1: acetic anhydride
1.2: 3 h / 20 °C
1.3: 20 h / 20 - 150 °C
2.1: bromine / acetic acid / 18 h / 120 °C
3.1: N,N-dimethyl-formamide; oxalyl dichloride / dichloromethane / 3 h / Reflux
View Scheme
Multi-step reaction with 3 steps
1: 2-methoxy-ethanol / 4 h / 120 °C
2: sodium metaphposphate; N-Bromosuccinimide / acetone / 4 h / 15 °C
3: trichlorophosphate / 6 h / 125 °C
View Scheme
31169-27-4

7-bromo-4-chlorothieno[3,2-d]pyrimidine

1318133-32-2

7-bromothieno[3,2-d]pyrimidine-4-amine

Conditions
ConditionsYield
With ammonia In isopropyl alcohol at 95 - 100℃; for 7h; Sealed tube;97%
With ammonia In isopropyl alcohol at 95 - 100℃; for 7h; Sealed tube;97%
With ammonia In isopropyl alcohol at 95 - 100℃; for 7h; Sealed tube;97%
With ammonia In isopropyl alcohol at 100℃; for 12h; sealed vessel;83%
With ammonia In isopropyl alcohol at 100℃; for 12h;3.8 g
31169-27-4

7-bromo-4-chlorothieno[3,2-d]pyrimidine

1033805-26-3

(R)-1-(4-chloro-2-(3-methyl-1H-pyrazole-1-yl)phenyl)-2,2,2-trifluoroethane-1-ol

(R)-7-bromo-4-(1-(4-chloro-2-(3-methyl-1H-pyrazole-1-yl)phenyl)-2,2,2-trifluoroethoxy)thieno[3,2-d]pyrimidine

Conditions
ConditionsYield
Stage #1: (R)-1-(4-chloro-2-(3-methyl-1H-pyrazole-1-yl)phenyl)-2,2,2-trifluoroethane-1-ol With sodium hydride In N,N-dimethyl-formamide; mineral oil at 0℃; for 1h;
Stage #2: 7-bromo-4-chlorothieno[3,2-d]pyrimidine In N,N-dimethyl-formamide; mineral oil at 20℃; for 12h;
96%
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    CAS No. 31169-27-4 Molecular formula C6H2BrClN2S Molecular weight 249.51500 Accurate mass 247.88100 PSA 54.02000 LOGP 3.10720 Appearance:Detailed see specifications Storage:keep sealed and keep from direct light Packag

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Specification

The 7-Bromo-4-chlorothieno[3,2-d]pyrimidine, with CAS registry number 31169-27-4, belongs to the following product categories: CHIRAL CHEMICALS. Its systematic name and IUPAC name are the same, which is 7-bromo-4-chlorothieno[3,2-d]pyrimidine.

Physical properties about this chemical are: (1)ACD/LogP: 1.92; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 3; (4)ACD/LogD (pH 7.4): 3; (5)ACD/BCF (pH 5.5): 220; (6)ACD/BCF (pH 7.4): 220; (7)ACD/KOC (pH 5.5): 1654; (8)ACD/KOC (pH 7.4): 1654; (9)#H bond acceptors: 2; (10)#H bond donors: 0; (11)#Freely Rotating Bonds: 0; (12)Polar Surface Area: 54.02 Å2; (13)Index of Refraction: 1.736; (14)Molar Refractivity: 51.247 cm3; (15)Molar Volume: 127.612 cm3; (16)Polarizability: 20.316×10-24cm3; (17)Surface Tension: 69.854 dyne/cm; (18)Enthalpy of Vaporization: 56.621 kJ/mol; (19)Vapour Pressure: 0 mmHg at 25°C.

You can still convert the following datas into molecular structure: 
(1)SMILES: Clc2ncnc1c2scc1Br
(2)InChI: InChI=1/C6H2BrClN2S/c7-3-1-11-5-4(3)9-2-10-6(5)8/h1-2H
(3)InChIKey: LJFZDPZIIKOATA-UHFFFAOYAV
(4)Std. InChI: InChI=1S/C6H2BrClN2S/c7-3-1-11-5-4(3)9-2-10-6(5)8/h1-2H
(5)Std. InChIKey: LJFZDPZIIKOATA-UHFFFAOYSA-N