6,7-dimethoxy-1,2,3,4-tetrahydroisoquinoline hydrochloride

• ChemBase ID: 55003
• Molecular Formular: C11H16ClNO2
• Molecular Mass: 229.70324
• Monoisotopic Mass: 229.08695644
• SMILES: c1(c(cc2c(c1)CNCC2)OC)OC.Cl
• Canonical SMILES: COc1cc2CNCCc2cc1OC.Cl
• InChI: InChI=1S/C11H15NO2.ClH/c1-13-10-5-8-3-4-12-7-9(8)6-11(10)14-2;/h5-6,12H,3-4,7H2,1-2H3;1H
• InChIKey: SHOWAGCIRTUYNA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6,7-dimethoxy-1,2,3,4-tetrahydroisoquinoline hydrochloride
• IUPAC Traditional name: heliamine hydrochloride
• Synonyms: 6,7-Dimethoxy-1,2,3,4-tetrahydroisoquinoline hydrochloride; 6,7-Dimethoxy-1,2,3,4-tetrahydroisoquinoline hydrochloride 97%; 6,7-Dimethoxy-1,2,3,4-tetrahydroisoquinolinehydrochloride; 6,7-Dimethoxy-1,2,3,4-tetrahydroisoquinoline hydrochloride; 6,7-Dimethoxy-1,2,3,4-tetrahydro-isoquinoline hydrochloride; 6,7-二甲氧基-1,2,3,4-四氢异喹啉 盐酸盐; 盐酸6,7-二甲氧基-1,2,3,4-四氢异喹啉

Database IDs

• CAS Number: 2328-12-3; 2328/12/3
• MDL Number: MFCD00012744
• Beilstein Number: 3634126
• PubChem SID: 162059766; 24857546
• PubChem CID: 6456035

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -1.8272995
• LogD (pH = 7.4): -0.437761
• Log P: 1.2561406
• Molar Refractivity: 55.542 cm^3
• Polarizability: 21.601845 Å^3
• Polar Surface Area: 30.49 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 256-260°C; 260-265 °C(lit.); 263-265°C

Safety Information

• Storage Warning: IRRITANT; Irritant
• RTECS: NX5017980
• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38
• Safety Statements: 26-36; 26-37
• TSCA Listed: false; 否
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305 + P351 + P338; P261-P305+P351+P338-P302+P352-P321-P405-P501A
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves

Product Information

• Purity: 97%
• Salt Data: HCl
• Empirical Formula (Hill Notation): C11H15NO2 · HCl
• Classification: Genuine Natural Compounds

DETAILS

Sigma Aldrich - 291919

Packaging
25 g in poly bottle
5 g in glass bottle
Application
Starting material for the synthesis of more complex isoquinolines1 and quinolizidines.2