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

• ChemBase ID: 154335
• Molecular Formular: C20H28N6O6S
• Molecular Mass: 480.53792
• Monoisotopic Mass: 480.17910365
• SMILES: c1ccc2c(c1)CN(CC2O)C(=N)N.c1ccc2c(c1)CN(CC2O)C(=N)N.OS(=O)(=O)O
• Canonical SMILES: OS(=O)(=O)O.NC(=N)N1CC(O)c2c(C1)cccc2.NC(=N)N1CC(O)c2c(C1)cccc2
• InChI: InChI=1S/2C10H13N3O.H2O4S/c2*11-10(12)13-5-7-3-1-2-4-8(7)9(14)6-13;1-5(2,3)4/h2*1-4,9,14H,5-6H2,(H3,11,12);(H2,1,2,3,4)
• InChIKey: AETJLQVZNVTWPH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: bis(4-hydroxy-1,2,3,4-tetrahydroisoquinoline-2-carboximidamide); sulfuric acid
• IUPAC Traditional name: bis(4-hydroxydebrisoquine); sulfuric acid
• Synonyms: (±)-2-Amidino-4-hydroxy-1,2,3,4-tetrahydroisoquinoline sulfate; (±)-3,4-Dihydro-4-hydroxy-2(1H)-isoquinolinecarboximidamide sulfate; (±)-4-Hydroxydebrisoquin sulfate

Database IDs

• CAS Number: 62580-84-1
• MDL Number: MFCD09840718
• PubChem SID: 162248474
• PubChem CID: 71311843

CALCULATED PROPERTIES

• Acid pKa: 14.0402975
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): -2.267318
• LogD (pH = 7.4): -2.2650676
• Log P: 0.0596559
• Molar Refractivity: 65.0578 cm^3
• Polarizability: 20.574486 Å^3
• Polar Surface Area: 73.34 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Apperance: off-white
• Melting Point: 267 °C

Safety Information

• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38
• Safety Statements: 26
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305 + P351 + P338
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves
• Storage Temperature: 2-8°C

Product Information

• Empirical Formula (Hill Notation): C10H13N3O · 0.5H2SO4

DETAILS

Sigma Aldrich - UC261

Biochem/physiol Actions
CYP2D6 metabolite of debrisoquin.