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50988-14-2

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Basic Information
CAS No.: 50988-14-2
Name: 1,2,3,4-tetrahydroisoquinoline-4,6,7-triol
Molecular Structure:
Molecular Structure of 50988-14-2 (1,2,3,4-tetrahydroisoquinoline-4,6,7-triol)
Formula: C9H11NO3
Molecular Weight: 181.19
Synonyms: 4,6,7-Isoquinolinetriol, 1,2,3,4-tetrahydro-, (±)-;(±)-1,2,3,4-Tetrahydro-4,6,7-isoquinolinetriol;(±)-4-Hydroxydesmethylsalsolinol;4,6,7-Trihydroxy-1,2,3,4-tetrahydroisoquinoline;4,6,7-Trihydroxytetrahydroisoquinoline;
Density: 1.436 g/cm3
Boiling Point: 460.603 °C at 760 mmHg
Flash Point: 252.008 °C
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Specification

The 1,2,3,4-Tetrahydro-4,6,7-isoquinolinetriol, with the CAS registry number 50988-14-2, is also known as 4,6,7-Trihydroxy-1,2,3,4-tetrahydroisoquinoline. This chemical's molecular formula is C9H11NO3 and molecular weight is 181.19. What's more, its systematic name is 1,2,3,4-Tetrahydro-4,6,7-isoquinolinetriol.

Physical properties of 1,2,3,4-Tetrahydro-4,6,7-isoquinolinetriol are: (1)ACD/LogP: -1.309; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): -3.98; (4)ACD/LogD (pH 7.4): -2.34; (5)ACD/BCF (pH 5.5): 1.00; (6)ACD/BCF (pH 7.4): 1.00; (7)ACD/KOC (pH 5.5): 1.00; (8)ACD/KOC (pH 7.4): 1.00; (9)#H bond acceptors: 4; (10)#H bond donors: 4; (11)#Freely Rotating Bonds: 3; (12)Polar Surface Area: 72.72 Å2; (13)Index of Refraction: 1.67; (14)Molar Refractivity: 47.129 cm3; (15)Molar Volume: 126.142 cm3; (16)Polarizability: 18.683×10-24cm3; (17)Surface Tension: 68.6 dyne/cm; (18)Density: 1.436 g/cm3; (19)Flash Point: 252.008 °C; (20)Enthalpy of Vaporization: 76.002 kJ/mol; (21)Boiling Point: 460.603 °C at 760 mmHg; (22)Vapour Pressure: 0 mmHg at 25°C.

You can still convert the following datas into molecular structure:
(1)SMILES: Oc1c(O)cc2c(c1)CNCC2O
(2)Std. InChI: InChI=1S/C9H11NO3/c11-7-1-5-3-10-4-9(13)6(5)2-8(7)12/h1-2,9-13H,3-4H2
(3)Std. InChIKey: RNIMUEXSLJYHIE-UHFFFAOYSA-N