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

• ChemBase ID: 162029
• Molecular Formular: C10H15N3S
• Molecular Mass: 209.3112
• Monoisotopic Mass: 209.0986685
• SMILES: C1N(CCc2c(C1)sc(n2)N)CC=C
• Canonical SMILES: C=CCN1CCc2c(CC1)nc(s2)N
• InChI: InChI=1S/C10H15N3S/c1-2-5-13-6-3-8-9(4-7-13)14-10(11)12-8/h2H,1,3-7H2,(H2,11,12)
• InChIKey: DHSSDEDRBUKTQY-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
• IUPAC Traditional name: talipexole
• Synonyms: 2-{4-[2-(4-Chlorobenzamido-d4)ethyl]phenozy}-2-methylpropanoic Acid; Bezafibrate-d4

Database IDs

• PubChem SID: 162256164
• PubChem CID: 5374

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: Acetone; DMSO; Methanol
• Apperance: Off-White Solid
• Melting Point: 181-184°C

Safety Information

• Storage Condition: Hygroscopic, -20°C Freezer, Under Inert Atmosphere