3-Isoquinolinecarboxylicacid, 1,2,3,4-tetrahydro-2-methyl- supplier

Name
2-METHYL-1,2,3,4-TETRAHYDRO-ISOQUINOLINE-3-CARBOXYLIC ACID
EINECS
CAS No. 54329-54-3
Article Data3
CAS DataBase
Density 1.198 g/cm³
Solubility
Melting Point
Formula C₁₁H₁₃NO₂
Boiling Point 343 °C at 760 mmHg
Molecular Weight 191.23
Flash Point 161.3 °C
Transport Information
Appearance
Safety
Risk Codes
Molecular Structure
Hazard Symbols Xi
Synonyms 2-Methyl-1,2,3,4-tetrahydroisoquinoline-3-carboxylic acid;
PSA 40.54000
LogP 1.06560

3-Isoquinolinecarboxylicacid, 1,2,3,4-tetrahydro-2-methyl- Specification

The 3-Isoquinolinecarboxylicacid, 1,2,3,4-tetrahydro-2-methyl- has the CAS registry number 54329-54-3. This chemical's molecular formula is C₁₁H₁₃NO₂ and molecular weight is 191.23. What's more, its systematic name is 2-Methyl-1,2,3,4-tetrahydroisoquinoline-3-carboxylic acid.

Physical properties of 3-Isoquinolinecarboxylicacid, 1,2,3,4-tetrahydro-2-methyl- are: (1)ACD/LogP: 1.53; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): -0.97; (4)ACD/LogD (pH 7.4): -0.98; (5)ACD/BCF (pH 5.5): 1; (6)ACD/BCF (pH 7.4): 1; (7)ACD/KOC (pH 5.5): 1; (8)ACD/KOC (pH 7.4): 1; (9)#H bond acceptors: 3; (10)#H bond donors: 1; (11)#Freely Rotating Bonds: 1; (12)Polar Surface Area: 29.54 Å²; (13)Index of Refraction: 1.576; (14)Molar Refractivity: 52.8 cm³; (15)Molar Volume: 159.5 cm³; (16)Polarizability: 20.93×10^-24cm³; (17)Surface Tension: 47.6 dyne/cm; (18)Density: 1.198 g/cm³; (19)Flash Point: 161.3 °C; (20)Enthalpy of Vaporization: 61.94 kJ/mol; (21)Boiling Point: 343 °C at 760 mmHg; (22)Vapour Pressure: 2.77E-05 mmHg at 25°C.

You can still convert the following datas into molecular structure:
(1)SMILES: O=C(O)C2N(Cc1ccccc1C2)C
(2)InChI: InChI=1S/C11H13NO2/c1-12-7-9-5-3-2-4-8(9)6-10(12)11(13)14/h2-5,10H,6-7H2,1H3,(H,13,14)
(3)InChIKey: SKFOSDNQLGCEHM-UHFFFAOYSA-N

Product Name

2-METHYL-1,2,3,4-TETRAHYDRO-ISOQUINOLINE-3-CARBOXYLIC ACID

3-Isoquinolinecarboxylicacid, 1,2,3,4-tetrahydro-2-methyl- Specification

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