8,10,17-triazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(17),2,4,6,8,11(16),12,14-octaene-9-thiol

• ChemBase ID: 230138
• Molecular Formular: C14H9N3S
• Molecular Mass: 251.30636
• Monoisotopic Mass: 251.0517183
• SMILES: n12c(nc3c2cccc3)c2c(nc1S)cccc2
• Canonical SMILES: Sc1nc2ccccc2c2n1c1ccccc1n2
• InChI: InChI=1S/C14H9N3S/c18-14-16-10-6-2-1-5-9(10)13-15-11-7-3-4-8-12(11)17(13)14/h1-8H,(H,16,18)
• InChIKey: VHPHESYILJQPFV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 8,10,17-triazatetracyclo[8.7.0.0^2,^7.0^1^1,^1^6]heptadeca-1(17),2,4,6,8,11(16),12,14-octaene-9-thiol
• IUPAC Traditional name: 8,10,17-triazatetracyclo[8.7.0.0^2,^7.0^1^1,^1^6]heptadeca-1(17),2,4,6,8,11(16),12,14-octaene-9-thiol
• Synonyms: Benzo[4,5]imidazo[1,2-c]quinazoline-6-thiol

Database IDs

• CAS Number: 24192-82-3
• MDL Number: MFCD00044358
• PubChem SID: 164286048
• PubChem CID: 805169

CALCULATED PROPERTIES

• Acid pKa: 8.267657
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.5867133
• LogD (pH = 7.4): 3.051245
• Log P: 3.1187077
• Molar Refractivity: 73.6494 cm^3
• Polarizability: 30.598942 Å^3
• Polar Surface Area: 30.19 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 4.018

Product Information

• Purity: 95%