CAS No.14028-68-3,1-Isoquinolineacetic acid, 1,2,3,4-tetrahydro-6,7-dimethoxy-, ethyl ester Suppliers

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Basic Information

Molecular Structure:
CAS No.:	14028-68-3
Name:	1-Isoquinolineacetic acid, 1,2,3,4-tetrahydro-6,7-dimethoxy-, ethyl ester
Article Data:	10

Formula:	C₁₅H₂₁NO₄
Molecular Weight:	279.336
Synonyms:	Ethyl (6,7-dimethoxy-1,2,3,4-tetrahydroisoquinolin-1-yl)acetate;
Density:	1.098 g/cm³
Melting Point:	78-79℃
Boiling Point:	391.202 °C at 760 mmHg
Flash Point:	190.392 °C
PSA:	56.79000
LogP:	2.17260

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Specification

The 1-Isoquinolineaceticacid, 1, 2, 3, 4-tetrahydro-6, 7-dimethoxy-, ethyl ester, with the CAS registry number 14028-68-3, is also known as Ethyl (6, 7-dimethoxy-1, 2, 3, 4-tetrahydroisoquinolin-1-yl)acetate. It belongs to the product category of Drug Intermediates. This chemical's molecular formula is C₁₅H₂₁NO₄ and molecular weight is 279.3315. What's more, its IUPAC name is Ethyl 2-(6, 7-dimethoxy-1, 2, 3, 4-tetrahydroisoquinolin-1-yl)acetate.

Physical properties about 1-Isoquinolineaceticacid, 1, 2, 3, 4-tetrahydro-6, 7-dimethoxy-, ethyl ester are: (1)ACD/LogP: 1.67; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): -1; (4)ACD/LogD (pH 7.4): 1; (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): 23; (9)#H bond acceptors: 5; (10)#H bond donors: 1; (11)#Freely Rotating Bonds: 6; (12)Polar Surface Area: 56.79 Å²; (13)Index of Refraction: 1.505; (14)Molar Refractivity: 75.5 cm³; (15)Molar Volume: 254.368 cm³; (16)Polarizability: 29.93×10^-24 cm³; (17)Surface Tension: 37.168 dyne/cm; (18)Density: 1.098 g/cm³; (19)Flash Point: 190.392 °C; (20)Enthalpy of Vaporization: 64.078 kJ/mol; (21)Boiling Point: 391.202 °C at 760 mmHg; (22)Vapour Pressure: 0 mmHg at 25 °C.

Preparation of 1-Isoquinolineaceticacid, 1, 2, 3, 4-tetrahydro-6, 7-dimethoxy-, ethyl ester: this chemical is prepared by reaction of 6, 7-Dimethoxy-3, 4-dihydro-isoquinoline with Malonic acid monoethyl ester. The reaction time is 60 minutes with reaction temperature of 120 °C. The yield is about 81 %.

The 1-Isoquinolineaceticacid, 1, 2, 3, 4-tetrahydro-6, 7-dimethoxy-, ethyl ester can be obtained by 6, 7-Dimethoxy-3, 4-dihydro-isoquinoline and Malonic acid monoethyl ester.

Uses of 1-Isoquinolineaceticacid, 1, 2, 3, 4-tetrahydro-6, 7-dimethoxy-, ethyl ester: it is used to produce other chemicals. For example, it is used to produce 4-(3-Chloro-phenyl)-9, 10-dimethoxy-1, 6, 7, 11b-tetrahydro-pyrimido[6, 1-a]isoquinolin-2-one. The reaction needs reagent CH₃COOH and solvent Benzene by heating. The reaction time is 14 hours. The yield is about 65 %.

1-Isoquinolineaceticacid, 1, 2, 3, 4-tetrahydro-6, 7-dimethoxy-, ethyl ester can react with O-Ethyl-m-chlobenzimidat to get 4-(3-Chloro-phenyl)-9, 10-dimethoxy-1, 6, 7, 11b-tetrahydro-pyrimido[6, 1-a]isoquinolin-2-one.

You can still convert the following datas into molecular structure:
(1) SMILES: O=C(OCC)CC2c1c(cc(OC)c(OC)c1)CCN2
(2) InChI: InChI=1/C15H21NO4/c1-4-20-15(17)9-12-11-8-14(19-3)13(18-2)7-10(11)5-6-16-12/h7-8,12,16H,4-6,9H2,1-3H3
(3) InChIKey: RLUWHGCQILMZMC-UHFFFAOYAY