10,14-dioxa-4-thia-6-azatricyclo[7.5.0.03,7]tetradeca-1(9),2,5,7-tetraen-5-amine

• ChemBase ID: 246083
• Molecular Formular: C10H10N2O2S
• Molecular Mass: 222.2636
• Monoisotopic Mass: 222.04629857
• SMILES: n1c(sc2c1cc1c(c2)OCCCO1)N
• Canonical SMILES: Nc1nc2c(s1)cc1c(c2)OCCCO1
• InChI: InChI=1S/C10H10N2O2S/c11-10-12-6-4-7-8(5-9(6)15-10)14-3-1-2-13-7/h4-5H,1-3H2,(H2,11,12)
• InChIKey: XZTYDDXBQFZSDM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 10,14-dioxa-4-thia-6-azatricyclo[7.5.0.0^3,^7]tetradeca-1(9),2,5,7-tetraen-5-amine
• IUPAC Traditional name: 10,14-dioxa-4-thia-6-azatricyclo[7.5.0.0^3,^7]tetradeca-1(9),2,5,7-tetraen-5-amine
• Synonyms: 7,8-dihydro-6H-[1,4]dioxepino[2,3-f][1,3]benzothiazol-2-amine

Database IDs

• MDL Number: MFCD06660788
• PubChem SID: 164301993
• PubChem CID: 4961901

CALCULATED PROPERTIES

• Acid pKa: 16.626474
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.3627042
• LogD (pH = 7.4): 1.5390497
• Log P: 1.5418881
• Molar Refractivity: 57.1252 cm^3
• Polarizability: 22.897327 Å^3
• Polar Surface Area: 57.37 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 218 - 220°C
• Hydrophobicity(logP): 2.47

Product Information

• Purity: 95%