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4602-70-4

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Basic Information
CAS No.: 4602-70-4
Name: 1-METHYL-7-HYDROXY-6-METHOXY-3,4-DIHYDROISOQUINOLINE, 99+%
Molecular Structure:
Molecular Structure of 4602-70-4 (1-METHYL-7-HYDROXY-6-METHOXY-3,4-DIHYDROISOQUINOLINE, 99+%)
Formula: C11H13NO2
Molecular Weight: 191.23
Synonyms: 1-Methyl-3,4-dihydro-6-hydroxy-7-methoxyisoquinoline;
Density: 1.19 /cm3
Melting Point: 182 °C
Boiling Point: 336.8 °C at 760 mmHg
Flash Point: 157.5 °C
Appearance: beige to orange-brown crystalline powder
PSA: 41.82000
LogP: 1.20150
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Specification

The 6-Isoquinolinol, 3, 4-dihydro-7-methoxy-1-methyl-, with the CAS registry number of 4602-70-4, is also known as 1-Methyl-3, 4-dihydro-6-hydroxy-7-methoxyisoquinoline. This chemical's molecular formula is C11H13NO2 and molecular weight is 191.22642. What's more, its IUPAC name is 6-Methoxy-1-methyl-3, 4-dihydroisoquinolin-7-ol.

Physical properties about 6-Isoquinolinol, 3, 4-dihydro-7-methoxy-1-methyl- are: (1)ACD/LogP: 0.21; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): -0.75; (4)ACD/LogD (pH 7.4): 0.16; (5)ACD/BCF (pH 5.5): 1; (6)ACD/BCF (pH 7.4): 1; (7)ACD/KOC (pH 5.5): 3.43; (8)ACD/KOC (pH 7.4): 27.57; (9)#H bond acceptors: 3; (10)#H bond donors: 1; (11)#Freely Rotating Bonds: 2; (12)Polar Surface Area: 30.82 Å2; (13)Index of Refraction: 1.58; (14)Molar Refractivity: 53.06 cm3; (15)Molar Volume: 159.3 cm3; (16)Surface Tension: 39.3 dyne/cm; (17)Density: 1.19 g/cm3; (18)Flash Point: 157.5 °C; (19)Enthalpy of Vaporization: 60.29 kJ/mol; (20)Boiling Point: 336.8 °C at 760 mmHg; (21)Vapour Pressure: 5.61E-05 mmHg at 25 °C.

You can still convert the following datas into molecular structure:
(1) SMILES: Oc2c(OC)cc1c(\C(=N/CC1)C)c2
(2) InChI: InChI=1/C11H13NO2/c1-7-9-6-10(13)11(14-2)5-8(9)3-4-12-7/h5-6,13H,3-4H2,1-2H3
(3) InChIKey: GNFURDSMULTPOS-UHFFFAOYAK