6-(prop-2-en-1-yl)-4H,5H,6H,7H,8H-[1,3]thiazolo[4,5-d]azepin-2-amine dihydrochloride

• ChemBase ID: 155316
• Molecular Formular: C10H17Cl2N3S
• Molecular Mass: 282.23308
• Monoisotopic Mass: 281.05202392
• SMILES: C=CCN1CCc2c(sc(n2)N)CC1.Cl.Cl
• Canonical SMILES: C=CCN1CCc2c(CC1)nc(s2)N.Cl.Cl
• InChI: InChI=1S/C10H15N3S.2ClH/c1-2-5-13-6-3-8-9(4-7-13)14-10(11)12-8;;/h2H,1,3-7H2,(H2,11,12);2*1H
• InChIKey: DPQAXNSOFFYKDS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-(prop-2-en-1-yl)-4H,5H,6H,7H,8H-[1,3]thiazolo[4,5-d]azepin-2-amine dihydrochloride
• IUPAC Traditional name: talipexole dihydrochloride
• Synonyms: 5,6,7,8-Tetrahydro-6-(2-propenyl)-4H-thiazolo[4,5-d]azepine-2-amine dihydrochloride; Talipexole; B-HT 920 dihydrochloride

Database IDs

• CAS Number: 36085-73-1
• MDL Number: MFCD00274573
• PubChem SID: 24891601; 162249454
• PubChem CID: 104870

CALCULATED PROPERTIES

• Acid pKa: 17.665686
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -1.0229634
• LogD (pH = 7.4): 0.75940907
• Log P: 1.6508218
• Molar Refractivity: 60.5268 cm^3
• Polarizability: 22.517485 Å^3
• Polar Surface Area: 42.15 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: H2O: >20 mg/mL
• Apperance: off-white solid

Safety Information

• RTECS: XJ7050340
• European Hazard Symbols: Harmful (Xn)
• German water hazard class: 3
• Risk Statements: 22
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H302
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Faceshields, Gloves

Pharmacology Properties

• Gene Information: rat ... Drd2(24318)

Product Information

• Purity: ≥98% (HPLC)
• Empirical Formula (Hill Notation): C10H15N3S · 2HCl

DETAILS

Sigma Aldrich - B162

Biochem/physiol Actions
α2-adrenoceptor agonist; D2 dopamine receptor agonist.