bis(1,2,3,4-tetrahydroisoquinoline-2-carboximidamide); sulfuric acid

• ChemBase ID: 104052
• Molecular Formular: C20H28N6O4S
• Molecular Mass: 448.53912
• Monoisotopic Mass: 448.18927441
• SMILES: NC(=N)N1CCc2c(C1)cccc2.NC(=N)N1CCc2c(C1)cccc2.OS(=O)(=O)O
• Canonical SMILES: OS(=O)(=O)O.NC(=N)N1CCc2c(C1)cccc2.NC(=N)N1CCc2c(C1)cccc2
• InChI: InChI=1S/2C10H13N3.H2O4S/c2*11-10(12)13-6-5-8-3-1-2-4-9(8)7-13;1-5(2,3)4/h2*1-4H,5-7H2,(H3,11,12);(H2,1,2,3,4)
• InChIKey: CAYGYVYWRIHZCQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: bis(1,2,3,4-tetrahydroisoquinoline-2-carboximidamide); sulfuric acid
• IUPAC Traditional name: bis(debrisoquin); sulfuric acid
• Synonyms: Isocaramidine Sulfate; Declinax; Tendor; 3,4-Dihydro-2(1H)-Isoquinolinecarboximidamide Sulfate (2:1); DEBRISOQUIN SULFATE; 3,4-Dihydro-2(1H)-isoquinolinecarboximidamide; Debrisoquin sulfate; Ro 5-33071; Debrisoquine sulfate

Database IDs

• CAS Number: 581-88-4
• EC Number: 209-472-4
• MDL Number: MFCD00153791
• PubChem SID: 24277710; 162091393
• PubChem CID: 11391

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -1.348339
• LogD (pH = 7.4): -1.347392
• Log P: 1.067108
• Molar Refractivity: 63.8503 cm^3
• Polarizability: 19.882635 Å^3
• Polar Surface Area: 53.11 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: H2O: soluble20 mg/mL (with heat)
• Melting Point: 273-275°C

Safety Information

• Storage Condition: 0°C
• RTECS: NW7010000
• European Hazard Symbols: Harmful (Xn)
• German water hazard class: 3
• Risk Statements: 22; R:22
• Safety Statements: 26-36; S:36/37/39
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H302
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves

Product Information

• Purity: 99%
• Linear Formula: C20H26N6 · H2SO4

DETAILS

MP Biomedicals - 02154278

White solid mp 273-275°C (dec) Soluble in water: 2.9 g/100ml Purity: 99%

Sigma Aldrich - D1306

Biochem/physiol Actions
Its metabolite may induce Parkinsonism.
Substrates
A substrate for cytochrome P450 CYP2D6;1,2 an indicator for genetic polymorphism in cytochrome P450.3