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CAS No.: | 134388-87-7 |
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Name: | 6-HYDROXY-1,2,3,4-TETRAHYDRO-3-ISOQUINOLINECARBOXYLIC ACID HYDRATE |
Article Data: | 13 |
Molecular Structure: | |
Formula: | C10H11NO3 |
Molecular Weight: | 193.202 |
Synonyms: | 6-Hydroxy-1,2,3,4-tetrahydro-3-isoquinolinecarboxylic acid;1,2,3,4-Tetrahydro-6-hydroxyisoquinoline-3-carboxylic acid;6-Hydroxy-1,2,3,4-tetrahydroisoquinoline-3-carboxylic acid; |
Density: | 1.351 g/cm3 |
Melting Point: | 256-260 °C |
Boiling Point: | 456.3 °C at 760 mmHg |
Flash Point: | 229.8 °C |
Hazard Symbols: | Xn |
Risk Codes: | 22 |
Safety: | 24/25-22 |
PSA: | 78.79000 |
LogP: | 0.75560 |
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The 3-Isoquinolinecarboxylicacid, 1,2,3,4-tetrahydro-6-hydroxy-, with the CAS registry number 134388-87-7, is also known as 1,2,3,4-Tetrahydro-6-hydroxyisoquinoline-3-carboxylic acid. This chemical's molecular formula is C10H11NO3 and molecular weight is 193.20. What's more, its systematic name is 6-Hydroxy-1,2,3,4-tetrahydroisoquinoline-3-carboxylic acid. When using it, you can't breathe dust and you should avoid contact with skin and eyes. Besides, it should be sealed and stored in containers which are placed in cool and dry places.
Physical properties of 3-Isoquinolinecarboxylicacid, 1,2,3,4-tetrahydro-6-hydroxy- are: (1)ACD/LogP: 0.12; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): -2.38; (4)ACD/LogD (pH 7.4): -2.38; (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: 4; (10)#H bond donors: 3; (11)#Freely Rotating Bonds: 2; (12)Polar Surface Area: 38.77 Å2; (13)Index of Refraction: 1.612; (14)Molar Refractivity: 49.76 cm3; (15)Molar Volume: 142.9 cm3; (16)Polarizability: 19.72×10-24 cm3; (17)Surface Tension: 58.9 dyne/cm; (18)Density: 1.351 g/cm3; (19)Flash Point: 229.8 °C; (20)Enthalpy of Vaporization: 75.47 kJ/mol; (21)Boiling Point: 456.3 °C at 760 mmHg; (22)Vapour Pressure: 4.06E-09 mmHg at 25°C.
You can still convert the following datas into molecular structure:
(1)Canonical SMILES: C1C(NCC2=C1C=C(C=C2)O)C(=O)O
(2)InChI: InChI=1S/C10H11NO3/c12-8-2-1-6-5-11-9(10(13)14)4-7(6)3-8/h1-3,9,11-12H,4-5H2,(H,13,14)
(3)InChIKey: CRAGDYRHPWTZJL-UHFFFAOYSA-N