Product Name

  • Name

    (S)-1-[(3,4-dihydroxyphenyl)methyl]-1,2,3,4-tetrahydro-2-methylisoquinoline-6,7-diol

  • EINECS 260-635-6
  • CAS No. 57231-31-9
  • Article Data8
  • CAS DataBase
  • Density 1.373 g/cm3
  • Solubility
  • Melting Point
  • Formula C17H19NO4
  • Boiling Point 548 °C at 760 mmHg
  • Molecular Weight 301.342
  • Flash Point 323 °C
  • Transport Information
  • Appearance
  • Safety
  • Risk Codes
  • Molecular Structure Molecular Structure of 57231-31-9 ((S)-1-[(3,4-dihydroxyphenyl)methyl]-1,2,3,4-tetrahydro-2-methylisoquinoline-6,7-diol)
  • Hazard Symbols
  • Synonyms 6,7-Isoquinolinediol,1-[(3,4-dihydroxyphenyl)methyl]-1,2,3,4-tetrahydro-2-methyl-, (S)-;(+)-Laudanosoline;(1)-1-((3,4-Dihydroxyphenyl)methyl)-1,2,3,4-tetrahydro-2-methylisoquinoline-6,7-diol hydrobromide;1-(3,4-dihydroxybenzyl)-2-methyl-1,2,3,4-tetrahydroisoquinoline-6,7-diol;
  • PSA 84.16000
  • LogP 2.21860

6,7-Isoquinolinediol,1-[(3,4-dihydroxyphenyl)methyl]-1,2,3,4-tetrahydro-2-methyl-, (1S)- Specification

The CAS register number of 6,7-Isoquinolinediol,1-[(3,4-dihydroxyphenyl)methyl]-1,2,3,4-tetrahydro-2-methyl-, (1S)- is 57231-31-9. It also can be called as (1)-1-((3,4-Dihydroxyphenyl)methyl)-1,2,3,4-tetrahydro-2-methylisoquinoline-6,7-diol hydrobromide and the systematic name about this chemical is 1-(3,4-dihydroxybenzyl)-2-methyl-1,2,3,4-tetrahydroisoquinoline-6,7-diol. The molecular formula about this chemical is C17H19NO4 and the molecular weight is 301.33706.

Physical properties about 6,7-Isoquinolinediol,1-[(3,4-dihydroxyphenyl)methyl]-1,2,3,4-tetrahydro-2-methyl-, (1S)- are: (1)ACD/LogP: 1.48; (2)ACD/LogD (pH 5.5): -0.64; (3)ACD/LogD (pH 7.4): 1; (4)ACD/BCF (pH 5.5): 1; (5)ACD/BCF (pH 7.4): 2.6; (6)ACD/KOC (pH 5.5): 1.17; (7)ACD/KOC (pH 7.4): 50.47; (8)#H bond acceptors: 5; (9)#H bond donors: 4; (10)#Freely Rotating Bonds: 6; (11)Polar Surface Area: 40.16Å2; (12)Index of Refraction: 1.685; (13)Molar Refractivity: 83.39 cm3; (14)Molar Volume: 219.3 cm3; (15)Polarizability: 33.06x10-24cm3; (16)Surface Tension: 68.7 dyne/cm; (17)Enthalpy of Vaporization: 85.84 kJ/mol; (18)Boiling Point: 548 °C at 760 mmHg; (19)Vapour Pressure: 1.28E-12 mmHg at 25°C.

You can still convert the following datas into molecular structure:
(1)SMILES: Oc1ccc(cc1O)CC3c2c(cc(O)c(O)c2)CCN3C
(2)InChI: InChI=1/C17H19NO4/c1-18-5-4-11-8-16(21)17(22)9-12(11)13(18)6-10-2-3-14(19)15(20)7-10/h2-3,7-9,13,19-22H,4-6H2,1H3
(3)InChIKey: VHRSWCTVFBWHKE-UHFFFAOYAZ
(4)Std. InChI: InChI=1S/C17H19NO4/c1-18-5-4-11-8-16(21)17(22)9-12(11)13(18)6-10-2-3-14(19)15(20)7-10/h2-3,7-9,13,19-22H,4-6H2,1H3
(5)Std. InChIKey: VHRSWCTVFBWHKE-UHFFFAOYSA-N

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