N-(pyridin-3-ylmethyl)-10,13-dioxa-4-thia-6-azatricyclo[7.4.0.03,7]trideca-1(9),2,5,7-tetraen-5-amine

• ChemBase ID: 118174
• Molecular Formular: C15H13N3O2S
• Molecular Mass: 299.34762
• Monoisotopic Mass: 299.07284767
• SMILES: c1(nc2c(s1)cc1c(c2)OCCO1)NCc1cnccc1
• Canonical SMILES: c1ccc(cn1)CNc1nc2c(s1)cc1c(c2)OCCO1
• InChI: InChI=1S/C15H13N3O2S/c1-2-10(8-16-3-1)9-17-15-18-11-6-12-13(7-14(11)21-15)20-5-4-19-12/h1-3,6-8H,4-5,9H2,(H,17,18)
• InChIKey: KOGCEJAIIRWTLF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(pyridin-3-ylmethyl)-10,13-dioxa-4-thia-6-azatricyclo[7.4.0.0^3,^7]trideca-1(9),2,5,7-tetraen-5-amine
• IUPAC Traditional name: N-(pyridin-3-ylmethyl)-10,13-dioxa-4-thia-6-azatricyclo[7.4.0.0^3,^7]trideca-1(9),2,5,7-tetraen-5-amine
• Synonyms: N-(pyridin-3-ylmethyl)-6,7-dihydro[1,4]dioxino[2,3-f][1,3]benzothiazol-2-amine

Database IDs

• MDL Number: MFCD16653382
• PubChem SID: 162099104
• PubChem CID: 33679926

CALCULATED PROPERTIES

• Acid pKa: 14.623463
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 2.2022204
• LogD (pH = 7.4): 2.2892182
• Log P: 2.2904332
• Molar Refractivity: 80.2089 cm^3
• Polarizability: 31.581844 Å^3
• Polar Surface Area: 56.27 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 2.155

Product Information

• Purity: 95+%