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

• ChemBase ID: 113837
• Molecular Formular: C9H8N2O2S
• Molecular Mass: 208.23702
• Monoisotopic Mass: 208.03064851
• SMILES: n1c(sc2c1cc1c(c2)OCCO1)N
• Canonical SMILES: Nc1nc2c(s1)cc1c(c2)OCCO1
• InChI: InChI=1S/C9H8N2O2S/c10-9-11-5-3-6-7(4-8(5)14-9)13-2-1-12-6/h3-4H,1-2H2,(H2,10,11)
• InChIKey: IURPFIBKOPUBIT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD00560023
• PubChem SID: 162100139
• PubChem CID: 771615

CALCULATED PROPERTIES

• Acid pKa: 16.624073
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.3063265
• LogD (pH = 7.4): 1.4791601
• Log P: 1.4819283
• Molar Refractivity: 52.2598 cm^3
• Polarizability: 21.061478 Å^3
• Polar Surface Area: 57.37 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 203 - 205°C
• Partition Coefficient: 1.281
• Hydrophobicity(logP): 2.311

Product Information

• Purity: 95%; 95+%