CAS No.22246-12-4,6-METHOXY-3,4-DIHYDRO-2H-ISOQUINOLIN-1-ONE Suppliers

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Basic Information

Molecular Structure:
CAS No.:	22246-12-4
Name:	6-METHOXY-3,4-DIHYDRO-2H-ISOQUINOLIN-1-ONE
Article Data:	52

Formula:	C₁₀H₁₁NO₂
Molecular Weight:	177.203
Synonyms:	Isocarbostyril,3,4-dihydro-6-methoxy- (7CI,8CI);6-(Methyloxy)-3,4-dihydro-1(2H)-isoquinolinone;6-Methoxy-1,2,3,4-tetrahydroisoquinolin-1-one;6-Methoxy-1-oxo-1,2,3,4-tetrahydroisoquinoline;6-Methoxy-3,4-dihydro-2H-isoquinolin-1-one;6-Methoxy-3,4-dihydro-isoquinolin-1(2H)-one;
EINECS:	1308068-626-2
Density:	1.16 g/cm³
Melting Point:	136-138 °C
Boiling Point:	439.787 °C at 760 mmHg
Flash Point:	219.775 °C
PSA:	38.33000
LogP:	1.30990

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Specification

The 1(2H)-Isoquinolinone,3,4-dihydro-6-methoxy-, with CAS registry number 22246-12-4, belongs to the following product category: Quinoline series. It has the systematic name of 6-methoxy-3,4-dihydro-2H-isoquinolin-1-one. And the chemical formula of this chemical is C₁₀H₁₁NO₂.

Physical properties of 1(2H)-Isoquinolinone,3,4-dihydro-6-methoxy-: (1)ACD/LogP: 1.70; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 2; (4)ACD/LogD (pH 7.4): 2; (5)ACD/BCF (pH 5.5): 12; (6)ACD/BCF (pH 7.4): 12; (7)ACD/KOC (pH 5.5): 201; (8)ACD/KOC (pH 7.4): 201; (9)#H bond acceptors: 3; (10)#H bond donors: 1; (11)#Freely Rotating Bonds: 1; (12)Polar Surface Area: 38.33 Å²; (13)Index of Refraction: 1.549; (14)Molar Refractivity: 48.584 cm³; (15)Molar Volume: 152.796 cm³; (16)Polarizability: 19.26×10^-24cm³; (17)Surface Tension: 40.127 dyne/cm; (18)Density: 1.16 g/cm³; (19)Flash Point: 219.775 °C; (20)Enthalpy of Vaporization: 69.68 kJ/mol; (21)Boiling Point: 439.787 °C at 760 mmHg; (22)Vapour Pressure: 0 mmHg at 25°C.

You can still convert the following datas into molecular structure:
(1)SMILES: COc1ccc2c(c1)CCNC2=O
(2)InChI: InChI=1/C10H11NO2/c1-13-8-2-3-9-7(6-8)4-5-11-10(9)12/h2-3,6H,4-5H2,1H3,(H,11,12)
(3)InChIKey: WLQWIZAWNPYMBR-UHFFFAOYAV
(4)Std. InChI: InChI=1S/C10H11NO2/c1-13-8-2-3-9-7(6-8)4-5-11-10(9)12/h2-3,6H,4-5H2,1H3,(H,11,12)
(5)Std. InChIKey: WLQWIZAWNPYMBR-UHFFFAOYSA-N