-
Name
Benzyl 6,7-dimethoxy-1,2,3,4-tetrahydroisoquinoline-3-carboxylate
- EINECS 617-364-7
- CAS No. 82586-59-2
- Density 1.174 g/cm3
- Solubility
- Melting Point
- Formula C19H21NO4
- Boiling Point 473.3 °C at 760 mmHg
- Molecular Weight 327.37
- Flash Point 240 °C
- Transport Information
- Appearance
- Safety
- Risk Codes
-
Molecular Structure
- Hazard Symbols
- Synonyms 3-Isoquinolinecarboxylicacid, 1,2,3,4-tetrahydro-6,7-dimethoxy-, phenylmethyl ester, (S)-;
- PSA 56.79000
- LogP 2.79030
Benzyl 6,7-dimethoxy-1,2,3,4-tetrahydroisoquinoline-3-carboxylate Specification
The Benzyl 6,7-dimethoxy-1,2,3,4-tetrahydroisoquinoline-3-carboxylate is an organic compound with the formula C19H21NO4. The systematic name of this chemical is benzyl 6,7-dimethoxy-1,2,3,4-tetrahydroisoquinoline-3-carboxylate. With the CAS registry number 82586-59-2, it is also named as 3-isoquinolinecarboxylic acid, 1,2,3,4-tetrahydro-6,7-dimethoxy-, phenylmethyl ester.
Physical properties about Benzyl 6,7-dimethoxy-1,2,3,4-tetrahydroisoquinoline-3-carboxylate are: (1)ACD/LogP: 2.67; (2)ACD/LogD (pH 5.5): 1.2; (3)ACD/LogD (pH 7.4): 2.53 ; (4)#H bond acceptors: 5; (5)#H bond donors: 1; (6)#Freely Rotating Bonds: 6; (7)Polar Surface Area: 56.79 Å2; (8)Index of Refraction: 1.563; (9)Molar Refractivity: 90.57 cm3; (10)Molar Volume: 278.6 cm3; (11)Polarizability: 35.9×10-24cm3; (12)Surface Tension: 43.4 dyne/cm; (13)Density: 1.174 g/cm3; (14)Flash Point: 240 °C; (15)Enthalpy of Vaporization: 73.64 kJ/mol; (16)Boiling Point: 473.3 °C at 760 mmHg; (17)Vapour Pressure: 3.99E-09 mmHg at 25°C.
You can still convert the following datas into molecular structure:
(1)SMILES: COc1cc2CC(NCc2cc1OC)C(=O)OCc3ccccc3
(2)InChI: InChI=1/C19H21NO4/c1-22-17-9-14-8-16(20-11-15(14)10-18(17)23-2)19(21)24-12-13-6-4-3-5-7-13/h3-7,9-10,16,20H,8,11-12H2,1-2H3
(3)InChIKey: BKYMGLDEHRTSOO-UHFFFAOYAV
(4)Std. InChI: InChI=1S/C19H21NO4/c1-22-17-9-14-8-16(20-11-15(14)10-18(17)23-2)19(21)24-12-13-6-4-3-5-7-13/h3-7,9-10,16,20H,8,11-12H2,1-2H3
(5)Std. InChIKey: BKYMGLDEHRTSOO-UHFFFAOYSA-N
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