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

• ChemBase ID: 50850
• Molecular Formular: C9H4ClN3O2
• Molecular Mass: 221.59996
• Monoisotopic Mass: 220.99920406
• SMILES: c12c(c3c(o1)nccc3)nc(nc2Cl)O
• Canonical SMILES: Oc1nc(Cl)c2c(n1)c1cccnc1o2
• InChI: InChI=1S/C9H4ClN3O2/c10-7-6-5(12-9(14)13-7)4-2-1-3-11-8(4)15-6/h1-3H,(H,12,13,14)
• InChIKey: SYUZMWVIBKXLNH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-chloro-8-oxa-3,5,10-triazatricyclo[7.4.0.0^{2,7}]trideca-1(13),2,4,6,9,11-hexaen-4-ol
• IUPAC Traditional name: 6-chloro-8-oxa-3,5,10-triazatricyclo[7.4.0.0^{2,7}]trideca-1(13),2,4,6,9,11-hexaen-4-ol
• Synonyms: 4-Chloropyrido[3',2':4,5]furo[3,2-d]pyrimidin-2-ol

Database IDs

• MDL Number: MFCD14581686
• PubChem SID: 162055613
• PubChem CID: 45588474

CALCULATED PROPERTIES

• Acid pKa: 11.880865
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.9628191
• LogD (pH = 7.4): 1.962805
• Log P: 1.9628192
• Molar Refractivity: 53.1078 cm^3
• Polarizability: 21.500708 Å^3
• Polar Surface Area: 72.04 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%