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128073-50-7

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Basic Information
CAS No.: 128073-50-7
Name: 6-HYDROXY-1,2,3,4-TETRAHYDRO-ISOQUINOLINE-1-CARBOXYLIC ACID ETHYL ESTER HYDROCHLORIDE
Article Data: 2
Molecular Structure:
Molecular Structure of 128073-50-7 (6-HYDROXY-1,2,3,4-TETRAHYDRO-ISOQUINOLINE-1-CARBOXYLIC ACID ETHYL ESTER HYDROCHLORIDE)
Formula: C12H16ClNO3
Molecular Weight: 257.717
Synonyms: 1-Isoquinolinecarboxylicacid, 1,2,3,4-tetrahydro-6-hydroxy-, ethyl ester, hydrochloride (9CI);6-Hydroxy-1,2,3,4-Tetrahydro-Isoquinoline-1-Carboxylic Acid Ethyl Ester Hydrochloride;
Boiling Point: 407.7 °C at 760 mmHg
Flash Point: 200.4 °C
PSA: 58.56000
LogP: 2.27290
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Specification

The 1-Isoquinolinecarboxylicacid, 1,2,3,4-tetrahydro-6-hydroxy-, ethyl ester, hydrochloride (1:1), with CAS registry number 128073-50-7, has the systematic name of ethyl 6-hydroxy-1,2,3,4-tetrahydroisoquinoline-1-carboxylate hydrochloride. Besides this, it is also called 6-Hydroxy-1,2,3,4-tetrahydro-isoquinoline-1-carboxylic acid ethyl ester hydrochloride. And the chemical formula of this chemical is C12H16ClNO3.

Physical properties of 1-Isoquinolinecarboxylicacid, 1,2,3,4-tetrahydro-6-hydroxy-, ethyl ester, hydrochloride (1:1): (1)ACD/LogP: 0.82; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 7.4): 0.15; (4)ACD/BCF (pH 5.5): 1; (5)ACD/BCF (pH 7.4): 1; (6)ACD/KOC (pH 5.5): 1; (7)ACD/KOC (pH 7.4): 14.11; (8)#H bond acceptors: 4; (9)#H bond donors: 2; (10)#Freely Rotating Bonds: 4; (11)Polar Surface Area: 58.56 Å2; (12)Flash Point: 200.4 °C; (13)Enthalpy of Vaporization: 68.53 kJ/mol; (14)Boiling Point: 407.7 °C at 760 mmHg; (15)Vapour Pressure: 3.14E-07 mmHg at 25°C.

You can still convert the following datas into molecular structure:
(1)SMILES: Cl.CCOC(=O)C1NCCc2cc(O)ccc12
(2)InChI: InChI=1/C12H15NO3.ClH/c1-2-16-12(15)11-10-4-3-9(14)7-8(10)5-6-13-11;/h3-4,7,11,13-14H,2,5-6H2,1H3;1H
(3)InChIKey: PMQLEMKSBRHVJY-UHFFFAOYAO
(4)Std. InChI: InChI=1S/C12H15NO3.ClH/c1-2-16-12(15)11-10-4-3-9(14)7-8(10)5-6-13-11;/h3-4,7,11,13-14H,2,5-6H2,1H3;1H
(5)Std. InChIKey: PMQLEMKSBRHVJY-UHFFFAOYSA-N