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30418-38-3

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Basic Information
CAS No.: 30418-38-3
Name: Tretoquinol
Article Data: 1
Molecular Structure:
Molecular Structure of 30418-38-3 (Tretoquinol)
Formula: C19H23NO5
Molecular Weight: 345.38962
Synonyms: 6,7-Isoquinolinediol,1,2,3,4-tetrahydro-1-(3,4,5-trimethoxybenzyl)-, (-)- (8CI);6,7-Isoquinolinediol, 1,2,3,4-tetrahydro-1-[(3,4,5-trimethoxyphenyl)methyl]-,(S)-;(-)-(S)-Trimethoquinol;(-)-6,7-Dihydroxy-1-(3',4',5'-trimethoxybenzyl)-1,2,3,4-tetrahydroisoquinoline;(S)-1-(3,4,5-Trimethoxybenzyl)-6,7-dihydroxy-1,2,3,4-tetrahydroisoquinoline;(S)-Trimetoquinol;L-1-(3,4,5-Trimethoxybenzyl)-6,7-dihydroxy-1,2,3,4-tetrahydroisoquinoline;S-(-)-Trimetoquinol;Tretoquinol;l-(3,4,5-Trimethoxybenzyl)-6,7-dihydroxy-1,2,3,4-tetrahydroisoquinoline;l-Tretoquinol;
Density: 1.235 g/cm3
Boiling Point: 533.3 °C at 760 mmHg
Flash Point: 276.3 °C
PSA: 80.18000
LogP: 2.88190
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Specification

The Tretoquinol, with the CAS registry number 30418-38-3, is also known as 1,2,3,4-Tetrahydro-1-(3,4,5-trimethoxybenzyl)-6,7-isoquinolinediol. This chemical's molecular formula is C19H23NO5 and molecular weight is 345.39. Its IUPAC name is called (1S)-1-[(3,4,5-Trimethoxyphenyl)methyl]-1,2,3,4-tetrahydroisoquinoline-6,7-diol. This chemical's classification codes are Adrenergic Agents; Adrenergic Agonists; Adrenergic beta-Agonists; Anti-Asthmatic Agents; Autonomic Agents; Bronchodilator Agents; Neurotransmitter Agents; Peripheral Nervous System Agents; Respiratory System Agents; Sympathomimetics. Tretoquinol is a beta-adrenergic agonist.

Physical properties of Tretoquinol: (1)ACD/LogP: 1.59; (2)ACD/LogD (pH 5.5): -1.31; (3)ACD/LogD (pH 7.4): 0.15; (4)ACD/BCF (pH 5.5): 1; (5)ACD/BCF (pH 7.4): 1; (6)ACD/KOC (pH 5.5): 1; (7)ACD/KOC (pH 7.4): 6.36; (8)#H bond acceptors: 6; (9)#H bond donors: 3; (10)#Freely Rotating Bonds: 7; (11)Index of Refraction: 1.593; (12)Molar Refractivity: 94.74 cm3; (13)Molar Volume: 279.4 cm3; (14)Surface Tension: 48.4 dyne/cm; (15)Density: 1.235 g/cm3; (16)Flash Point: 276.3 °C; (17)Enthalpy of Vaporization: 83.96 kJ/mol; (18)Boiling Point: 533.3 °C at 760 mmHg; (19)Vapour Pressure: 5.47E-12 mmHg at 25°C.

You can still convert the following datas into molecular structure:
(1)Canonical SMILES: COC1=CC(=CC(=C1OC)OC)CC2C3=CC(=C(C=C3CCN2)O)O
(2)Isomeric SMILES: COC1=CC(=CC(=C1OC)OC)C[C@H]2C3=CC(=C(C=C3CCN2)O)O
(3)InChI: InChI=1S/C19H23NO5/c1-23-17-7-11(8-18(24-2)19(17)25-3)6-14-13-10-16(22)15(21)9-12(13)4-5-20-14/h7-10,14,20-22H,4-6H2,1-3H3/t14-/m0/s1
(4)InChIKey: RGVPOXRFEPSFGH-AWEZNQCLSA-N