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Name |
1-Isoquinolineaceticacid, 2-acetyl-1,2,3,4-tetrahydro- |
EINECS | N/A |
CAS No. | 53921-74-7 | Density | 1.222 g/cm3 |
PSA | 57.61000 | LogP | 1.54490 |
Solubility | N/A | Melting Point |
N/A |
Formula | C13H15NO3 | Boiling Point | 476.5 °C at 760 mmHg |
Molecular Weight | 233.267 | Flash Point | 242 °C |
Transport Information | N/A | Appearance | N/A |
Safety | Risk Codes | N/A | |
Molecular Structure | Hazard Symbols | N/A | |
Synonyms |
2-Acetyl-1,2,3,4-tetrahydroisoquinoline-1-acetic acid; |
Article Data | 5 |
The 1-Isoquinolineaceticacid, 2-acetyl-1,2,3,4-tetrahydro-, with the CAS registry number 53921-74-7, is also known as 2-Acetyl-1,2,3,4-tetrahydroisoquinoline-1-acetic acid. This chemical's molecular formula is C13H15NO3 and molecular weight is 233.26. Its systematic name is called (2-acetyl-1,2,3,4-tetrahydroisoquinolin-1-yl)acetic acid.
Physical properties of 1-Isoquinolineaceticacid, 2-acetyl-1,2,3,4-tetrahydro-: (1)ACD/LogP: 1.16; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 0.1; (4)ACD/LogD (pH 7.4): -1.7; (5)ACD/BCF (pH 5.5): 1; (6)ACD/BCF (pH 7.4): 1; (7)ACD/KOC (pH 5.5): 8.93; (8)ACD/KOC (pH 7.4): 1; (9)#H bond acceptors: 4; (10)#H bond donors: 1; (11)#Freely Rotating Bonds: 2; (12)Index of Refraction: 1.564; (13)Molar Refractivity: 62.09 cm3; (14)Molar Volume: 190.7 cm3; (15)Surface Tension: 48.8 dyne/cm; (16)Density: 1.222 g/cm3; (17)Flash Point: 242 °C; (18)Enthalpy of Vaporization: 77.98 kJ/mol; (19)Boiling Point: 476.5 °C at 760 mmHg; (20)Vapour Pressure: 6.88E-10 mmHg at 25°C.
Preparation: this chemical can be prepared by (2-acetyl-1,2-dihydro-isoquinolin-1-yl)-acetic acid. This reaction will need reagent NaOH, H2 and solvent H2O. The yield is about 90.5%.
You can still convert the following datas into molecular structure:
(1)SMILES: O=C(O)CC2c1c(cccc1)CCN2C(=O)C
(2)InChI: InChI=1/C13H15NO3/c1-9(15)14-7-6-10-4-2-3-5-11(10)12(14)8-13(16)17/h2-5,12H,6-8H2,1H3,(H,16,17)
(3)InChIKey: QZBDYCNMWXWQNV-UHFFFAOYAA