1-methyl-1,2,3,4-tetrahydroisoquinoline-6,7-diol hydrochloride

• ChemBase ID: 104608
• Molecular Formular: C10H14ClNO2
• Molecular Mass: 215.67666
• Monoisotopic Mass: 215.07130637
• SMILES: Cl.CC1NCCc2cc(O)c(O)cc12
• Canonical SMILES: CC1NCCc2c1cc(O)c(c2)O.Cl
• InChI: InChI=1S/C10H13NO2.ClH/c1-6-8-5-10(13)9(12)4-7(8)2-3-11-6;/h4-6,11-13H,2-3H2,1H3;1H
• InChIKey: WSVCGYSRZYNJMC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-methyl-1,2,3,4-tetrahydroisoquinoline-6,7-diol hydrochloride
• IUPAC Traditional name: (+)-salsolinol hydrochloride
• Synonyms: (±)-Salsolinol hydrochloride; 1-Methyl-6,7-dihydroxy-1,2,3,4-tetrahydroisoquinoline; (±)-SALSOLINOL; 1-Methyl-6,7-dihydroxy-1,2,3,4-tetrahydroisoquinoline Hydrochloride; 1,2,3,4-Tetrahydro-1-methyl-6,7-isoquinolinediol Hydrochloride; rac Salsolinol Hydrochloride; 1-甲基-6,7-二羟基-1,2,3,4-四氢异喹啉; (±)-猪毛菜酚 盐酸盐

Database IDs

• CAS Number: 70681-20-8
• MDL Number: MFCD00068718
• PubChem SID: 24899469; 162091904
• PubChem CID: 12313588

CALCULATED PROPERTIES

• Acid pKa: 9.611088
• H Acceptors: 3
• H Donor: 3
• LogD (pH = 5.5): -1.6246938
• LogD (pH = 7.4): -0.115078285
• Log P: 0.9552438
• Molar Refractivity: 50.9962 cm^3
• Polarizability: 19.616442 Å^3
• Polar Surface Area: 52.49 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Ethanol; Methanol; Water
• Apperance: Off-White to Pale Yellow Solid; yellow powder
• Melting Point: 223-224°C

Safety Information

• Storage Condition: -20°C Freezer
• Storage Warning: Store in freezer at -20°C
• German water hazard class: 3
• Personal Protective Equipment: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter
• Storage Temperature: 2-8°C

Product Information

• Purity: ≥80% (TLC)
• Grade: analytical standard, for drug analysis

DETAILS

MP Biomedicals - 02156580

(1-Methyl-6,7-dihydroxy-1,2,3,4-tetrahydroisoquinoline)
Hydrochloride

Toronto Research Chemicals - S100000

Salsolinol is derived from the neurotransmitter dopamine and acetaldehyde. Interest in this molecule comes from studies suggesting that it might be involved in alcohol addiction, as acetaldehyde is both a well recognized substrate for the Pictet-Spengler

REFERENCES

• Myers, R.D. and Melchior, C.L., Pharm. Biochem. and Behavior, 7: 381, (1977).
• Weiner, C.D., et al.: Biochem. Pharmacol., 27, 2699 (1978)
• O'Dell, D.K., et al.: Bioorg. Med. Chem., 15, 6164 (1978)