N-(pyridin-3-ylmethyl)-4,6-dioxa-10-thia-12-azatricyclo[7.3.0.03,7]dodeca-1,3(7),8,11-tetraen-11-amine

• ChemBase ID: 118173
• Molecular Formular: C14H11N3O2S
• Molecular Mass: 285.32104
• Monoisotopic Mass: 285.05719761
• SMILES: c1(nc2c(s1)cc1c(c2)OCO1)NCc1cnccc1
• Canonical SMILES: c1ccc(cn1)CNc1sc2c(n1)cc1c(c2)OCO1
• InChI: InChI=1S/C14H11N3O2S/c1-2-9(6-15-3-1)7-16-14-17-10-4-11-12(19-8-18-11)5-13(10)20-14/h1-6H,7-8H2,(H,16,17)
• InChIKey: LJVYBCACWWGZKV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(pyridin-3-ylmethyl)-4,6-dioxa-10-thia-12-azatricyclo[7.3.0.0^3,^7]dodeca-1,3(7),8,11-tetraen-11-amine
• IUPAC Traditional name: N-(pyridin-3-ylmethyl)-4,6-dioxa-10-thia-12-azatricyclo[7.3.0.0^3,^7]dodeca-1,3(7),8,11-tetraen-11-amine
• Synonyms: N-(pyridin-3-ylmethyl)[1,3]dioxolo[4,5-f][1,3]benzothiazol-6-amine

Database IDs

• MDL Number: MFCD16653381
• PubChem SID: 162089883
• PubChem CID: 33679922

CALCULATED PROPERTIES

• Acid pKa: 14.605211
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 2.3159547
• LogD (pH = 7.4): 2.3993664
• Log P: 2.4005342
• Molar Refractivity: 75.0184 cm^3
• Polarizability: 29.741444 Å^3
• Polar Surface Area: 56.27 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 2.265

Product Information

• Purity: 95+%