CAS No.52768-23-7,1,2,3,4-TETRAHYDRO-6,7-ISOQUINOLINEDIOL HYDROBROMIDE Suppliers

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Basic Information

Molecular Structure:
CAS No.:	52768-23-7
Name:	1,2,3,4-TETRAHYDRO-6,7-ISOQUINOLINEDIOL HYDROBROMIDE
Article Data:	15

Formula:	C₉H₁₂BrNO₂
Molecular Weight:	246.104
Synonyms:	6,7-Isoquinolinediol,1,2,3,4-tetrahydro-, hydrobromide (9CI);1,2,3,4-Tetrahydro-6,7-isoquinolinediolhydrobromide;6,7-Dihydroxy-1,2,3,4-tetrahydroisoquinoline hydrobromide;6,7-Dihydroxytetrahydroisoquinoline hydrobromide;
Melting Point:	210 °C
Boiling Point:	379.3 °C at 760 mmHg
Flash Point:	202.8 °C
Appearance:	beige to brown powder
Hazard Symbols:	Xi
Risk Codes:	36/37/38
Safety:	37/39-26
PSA:	52.49000
LogP:	2.03040

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Specification

The 6,7-Isoquinolinediol,1,2,3,4-tetrahydro-, hydrobromide (1:1), with the CAS registry number 52768-23-7, is also known as Tetrahydroisoquinoline-6,7-diol hydrobromide (1:1). Its molecular formula is C₉H₁₂BrNO₂ and its molecular weight is 246.1. Additionally, it has the systematic name 1,2,3,4-tetrahydroisoquinoline-6,7-diol hydrobromide. It's beige to brown powder.

Other characteristics of the 6,7-Isoquinolinediol,1,2,3,4-tetrahydro-, hydrobromide (1:1) can be summarised as followings: (1)ACD/LogP: 0.07; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): -2.94; (4)ACD/LogD (pH 7.4): -1.76; (5)ACD/BCF (pH 5.5): 1; (6)ACD/BCF (pH 7.4): 1; (7)ACD/KOC (pH 5.5): 1; (8)ACD/KOC (pH 7.4): 1; (9)#H bond acceptors: 3; (10)#H bond donors: 3; (11)#Freely Rotating Bonds: 2; (12)Polar Surface Area: 21.7 Å²; (13)Flash Point: 202.8 °C; (14)Enthalpy of Vaporization: 65.19 kJ/mol; (15)Boiling Point: 379.3 °C at 760 mmHg; (16)Vapour Pressure: 2.7E-06 mmHg at 25°C.

Production method of the 6,7-Isoquinolinediol,1,2,3,4-tetrahydro-, hydrobromide (1:1): It could be obtained by the reactant of 6,7-dimethoxy-1,2,3,4-tetrahydro-isoquinoline; hydrochloride. This reaction needs the reagent of HBr. The yield is 100 %. In addition, this reaction should be taken for 2 hours at the temperature of 120 °C.

the 6,7-Isoquinolinediol,1,2,3,4-tetrahydro-, hydrobromide (1:1) could be obtained by the reactant of 6,7-dimethoxy-1,2,3,4-tetrahydro-isoquinoline; hydrochloride

Uses of the 6,7-Isoquinolinediol,1,2,3,4-tetrahydro-, hydrobromide (1:1): It could react with 1-isothiocyanato-octane to obtain the 6,7-dihydroxy-3,4-dihydro-1H-isoquinoline-2-carbothioic acid octylamide. This reaction needs the reagent of Et₃N, and the solvent of dimethylformamide. The yield is 80 %. In addition, this reaction should be taken for 24 hours.

the 6,7-Isoquinolinediol,1,2,3,4-tetrahydro-, hydrobromid could react with 1-isothiocyanato-octane 6,7-dihydroxy-3,4-dihydro-1H-isoquinoline-2-carbothioic acid octylamide

When you are using this chemical, please be cautious about it as the following: This chemical is irritating to eyes, respiratory system and skin. You should wear suitable protective clothing if you use it. In case of contacting with eyes, rinse immediately with plenty of water and seek medical advice.

You can still convert the following datas into molecular structure:
1.SMILES: Br.Oc1c(O)cc2c(c1)CNCC2
2.InChI: InChI=1/C9H11NO2.BrH/c11-8-3-6-1-2-10-5-7(6)4-9(8)12;/h3-4,10-12H,1-2,5H2;1H
3.InChIKey: LBDAQUYUIYKBKJ-UHFFFAOYAC