1-Isoquinolineaceticacid, 2-acetyl-1,2,3,4-tetrahydro- supplier

Name
(2-ACETYL-1,2,3,4-TETRAHYDROISOQUINOLIN-1-YL)ACETIC ACID
EINECS
CAS No. 53921-74-7
Article Data5
CAS DataBase
Density 1.222 g/cm³
Solubility
Melting Point
Formula C₁₃H₁₅NO₃
Boiling Point 476.5 °C at 760 mmHg
Molecular Weight 233.267
Flash Point 242 °C
Transport Information
Appearance
Safety
Risk Codes
Molecular Structure
Hazard Symbols
Synonyms 2-Acetyl-1,2,3,4-tetrahydroisoquinoline-1-acetic acid;
PSA 57.61000
LogP 1.54490

1-Isoquinolineaceticacid, 2-acetyl-1,2,3,4-tetrahydro- Specification

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

Product Name

(2-ACETYL-1,2,3,4-TETRAHYDROISOQUINOLIN-1-YL)ACETIC ACID

1-Isoquinolineaceticacid, 2-acetyl-1,2,3,4-tetrahydro- Specification

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