6-chloro-8-thia-3,5,10-triazatricyclo[7.4.0.0^{2,7}]trideca-1(13),2,4,6,9,11-hexaene

• ChemBase ID: 50842
• Molecular Formular: C9H4ClN3S
• Molecular Mass: 221.66616
• Monoisotopic Mass: 220.98144582
• SMILES: c12sc3c(c1ncnc2Cl)cccn3
• Canonical SMILES: Clc1ncnc2c1sc1c2cccn1
• InChI: InChI=1S/C9H4ClN3S/c10-8-7-6(12-4-13-8)5-2-1-3-11-9(5)14-7/h1-4H
• InChIKey: QCUXTBKFKCTJIQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-chloro-8-thia-3,5,10-triazatricyclo[7.4.0.0^{2,7}]trideca-1(13),2,4,6,9,11-hexaene
• IUPAC Traditional name: 6-chloro-8-thia-3,5,10-triazatricyclo[7.4.0.0^{2,7}]trideca-1(13),2,4,6,9,11-hexaene
• Synonyms: 4-Chloropyrido[3',2':4,5]thieno[3,2-d]pyrimidine

Database IDs

• MDL Number: MFCD01312792
• PubChem SID: 162055605
• PubChem CID: 2779599

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.3812048
• LogD (pH = 7.4): 2.3812048
• Log P: 2.3812048
• Molar Refractivity: 55.5865 cm^3
• Polarizability: 22.639832 Å^3
• Polar Surface Area: 38.67 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%