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3589-72-8

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Basic Information
CAS No.: 3589-72-8
Name: 6-METHOXYHARMAN
Article Data: 15
Molecular Structure:
Molecular Structure of 3589-72-8 (6-METHOXYHARMAN)
Formula: C13H12N2O
Molecular Weight: 212.25
Synonyms: 6-Methoxyharman;6-Methoxyharmane;Coharmine;Isoharmine;NSC 92536;6-Methoxy-1-methyl-9H-b-carboline;1-Methyl-6-methoxy-b-carboline;
Density: 1.252 g/cm3
Melting Point: 275 °C
Boiling Point: 421.4 °C at 760 mmHg
Flash Point: 139.7 °C
PSA: 37.91000
LogP: 3.03310
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Specification

The 9H-Pyrido[3,4-b]indole,6-methoxy-1-methyl-, with the CAS registry number 3589-72-8, is also known as 6-Methoxyharmane. This chemical's molecular formula is C13H12N2O and molecular weight is 212.25. What's more, its systematic name is 6-Methoxy-1-methyl-9H-b-carbolinee and and its classification code is Drug / Therapeutic Agent.

Physical properties of 9H-Pyrido[3,4-b]indole,6-methoxy-1-methyl- are: (1)ACD/LogP: 3.17; (2)# of Rule of 5 Violations: 0; (3)#H bond acceptors: 3; (4)#H bond donors: 1; (5)#Freely Rotating Bonds: 1; (6)Polar Surface Area: 27.05 Å2; (7)Index of Refraction: 1.706; (8)Molar Refractivity: 65.96 cm3; (9)Molar Volume: 169.4 cm3; (10)Polarizability: 26.15×10-24 cm3; (11)Surface Tension: 55.6 dyne/cm; (12)Density: 1.252 g/cm3; (13)Flash Point: 139.7 °C; (14)Enthalpy of Vaporization: 64.92 kJ/mol; (15)Boiling Point: 421.4 °C at 760 mmHg; (16)Vapour Pressure: 6.42E-07 mmHg at 25°C.

You can still convert the following datas into molecular structure:
(1)Canonical SMILES: CC1=NC=CC2=C1NC3=C2C=C(C=C3)OC
(2)InChI: InChI=1S/C13H12N2O/c1-8-13-10(5-6-14-8)11-7-9(16-2)3-4-12(11)15-13/h3-7,15H,1-2H3
(3)InChIKey: XYYVPBBISSKKQB-UHFFFAOYSA-N

The toxicity data is as follows:

Organism Test Type Route Reported Dose (Normalized Dose) Effect Source
mouse LD50 intraperitoneal 650mg/kg (650mg/kg) KIDNEY, URETER, AND BLADDER: URINE VOLUME INCREASED Fortschritte der Arzneimittelforschung. Progress in Drug Research. Vol. 6, Pg. 75, 1963.