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76824-93-6

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Basic Information
CAS No.: 76824-93-6
Name: 1,2,3,4-TETRAHYDRO-7-HYDROXY-6-METHOXY-3-ISOQUINOLINE CARBOXYLIC ACID
Molecular Structure:
Molecular Structure of 76824-93-6 (1,2,3,4-TETRAHYDRO-7-HYDROXY-6-METHOXY-3-ISOQUINOLINE CARBOXYLIC ACID)
Formula: C11H13NO4
Molecular Weight: 223.23
Synonyms: 1,2,3,4-TETRAHYDRO-7-HYDROXY-6-METHOXY-3-ISOQUINOLINE CARBOXYLIC ACID;1,2,3,4-TETRAHYDRO-7-HYDROXY-6-METHOXYISOQUINOLINE-3-CARBOXYLIC ACID;1,2,3,4-TETRAHYDRO-7-HYDROXY-6-METHOXY-3-ISOQUINOLINE CARBOYXLIC ACID
Density: 1.336 g/cm3
Boiling Point: 475.3 °C at 760 mmHg
Flash Point: 241.2 °C
PSA: 78.79000
LogP: 0.82850
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Specification

The 1,2,3,4-Tetrahydro-7-hydroxy-6-methoxy-3-isoquinolinecarboyxlic acid with the CAS number 76824-93-6 is also called 3-Isoquinolinecarboxylicacid, 1,2,3,4-tetrahydro-7-hydroxy-6-methoxy-. Both the systematic name and IUPAC name are 7-hydroxy-6-methoxy-1,2,3,4-tetrahydroisoquinoline-3-carboxylic acid. Its molecular formula is C11H13NO4.

The properties of the chemical are: (1)# of Rule of 5 Violations: 0; (2)#H bond acceptors: 5; (3)#H bond donors: 3; (4)#Freely Rotating Bonds: 3; (5)Polar Surface Area: 78.79 Å2; (6)Index of Refraction: 1.591; (7)Molar Refractivity: 56.44 cm3; (8)Molar Volume: 166.9 cm3; (9)Polarizability: 22.37×10-24cm3; (10)Surface Tension: 55 dyne/cm; (11)Enthalpy of Vaporization: 77.82 kJ/mol; (12)Vapour Pressure: 7.72×10-10 mmHg at 25°C.

You can still convert the following datas into molecular structure:
(1)SMILES: OC(=O)C1Cc2cc(OC)c(O)cc2CN1
(2)InChI: InChI=1/C11H13NO4/c1-16-10-4-6-2-8(11(14)15)12-5-7(6)3-9(10)13/h3-4,8,12-13H,2,5H2,1H3,(H,14,15)
(3)InChIKey: WBDSVFTUSBMMLD-UHFFFAOYAH