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6-Hydroxy-1,2,3,4-tetrahydroisoquinoline-3-carboxylic acid hydrate

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Name

6-Hydroxy-1,2,3,4-tetrahydroisoquinoline-3-carboxylic acid hydrate

EINECS N/A
CAS No. 134388-87-7 Density 1.351 g/cm3
PSA 78.79000 LogP 0.75560
Solubility N/A Melting Point 256-260 °C
Formula C10H11NO3 Boiling Point 456.3 °C at 760 mmHg
Molecular Weight 193.202 Flash Point 229.8 °C
Transport Information N/A Appearance N/A
Safety 24/25-22 Risk Codes 22
Molecular Structure Molecular Structure of 134388-87-7 (6-HYDROXY-1,2,3,4-TETRAHYDRO-3-ISOQUINOLINECARBOXYLIC ACID HYDRATE) Hazard Symbols Xn
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;

Article Data 13

6-Hydroxy-1,2,3,4-tetrahydroisoquinoline-3-carboxylic acid hydrate Specification

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

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