-
Name
Methyl 1,2,3,4-tetrahydroisoquinoline-3-carboxylate
- EINECS
- CAS No. 57060-86-3
- Article Data11
- CAS DataBase
- Density 1.125 g/cm3
- Solubility
- Melting Point
- Formula C11H13NO2
- Boiling Point 298 °C at 760 mmHg
- Molecular Weight 191.23
- Flash Point 134.1 °C
- Transport Information
- Appearance
- Safety
- Risk Codes
-
Molecular Structure
- Hazard Symbols
- Synonyms 1,2,3,4-TETRAHYDRO-3-ISOQUINOLINECARBOXYLIC ACID METHYL ESTER;3-ISOQUINOLINECARBOXYLIC ACID, 1,2,3,4-TETRAHYDRO-, METHYL ESTER;AKOS B020563;AKOS BB-6889;METHYL 1,2,3,4-TETRAHYDRO-ISOQUINOLINE-3-CARBOXYLATE;ART-CHEM-BB B020563;1,2,3,4-Tetrahydro-isoquinoline-3-carboxylic acid methyl ester ,95%
- PSA 38.33000
- LogP 1.20270
Methyl 1,2,3,4-tetrahydroisoquinoline-3-carboxylate Specification
The Methyl 1,2,3,4-tetrahydroisoquinoline-3-carboxylate, with CAS registry number 57060-86-3, has the systematic name of methyl 1,2,3,4-tetrahydroisoquinoline-3-carboxylate. Besides this, it is also called 3-isoquinolinecarboxylic acid, 1,2,3,4-tetrahydro-, methyl ester. And the chemical formula of this chemical is C11H13NO2.
Physical properties of Methyl 1,2,3,4-tetrahydroisoquinoline-3-carboxylate: (1)ACD/LogP: 1.13; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): -0.98; (4)ACD/LogD (pH 7.4): 0.68; (5)ACD/BCF (pH 5.5): 1; (6)ACD/BCF (pH 7.4): 1.52; (7)ACD/KOC (pH 5.5): 1; (8)ACD/KOC (pH 7.4): 35.2; (9)#H bond acceptors: 3; (10)#H bond donors: 1; (11)#Freely Rotating Bonds: 2; (12)Polar Surface Area: 29.54 Å2; (13)Index of Refraction: 1.532; (14)Molar Refractivity: 52.72 cm3; (15)Molar Volume: 169.9 cm3; (16)Polarizability: 20.9×10-24cm3; (17)Surface Tension: 38.9 dyne/cm; (18)Enthalpy of Vaporization: 53.79 kJ/mol; (19)Vapour Pressure: 0.0013 mmHg at 25°C.
You can still convert the following datas into molecular structure:
(1)SMILES: O=C(OC)C2NCc1ccccc1C2
(2)InChI: InChI=1/C11H13NO2/c1-14-11(13)10-6-8-4-2-3-5-9(8)7-12-10/h2-5,10,12H,6-7H2,1H3
(3)InChIKey: YTNGWXICCHJHKA-UHFFFAOYAH
(4)Std. InChI: InChI=1S/C11H13NO2/c1-14-11(13)10-6-8-4-2-3-5-9(8)7-12-10/h2-5,10,12H,6-7H2,1H3
(5)Std. InChIKey: YTNGWXICCHJHKA-UHFFFAOYSA-N
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