2-methoxy-4-[(2-{8-thia-4,6-diazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraen-3-yl}hydrazin-1-ylidene)methyl]phenol

• ChemBase ID: 154465
• Molecular Formular: C18H18N4O2S
• Molecular Mass: 354.42612
• Monoisotopic Mass: 354.11504684
• SMILES: COc1cc(ccc1O)/C=N/Nc1c2c3c(sc2ncn1)CCCC3
• Canonical SMILES: COc1cc(/C=N/Nc2ncnc3c2c2CCCCc2s3)ccc1O
• InChI: InChI=1S/C18H18N4O2S/c1-24-14-8-11(6-7-13(14)23)9-21-22-17-16-12-4-2-3-5-15(12)25-18(16)20-10-19-17/h6-10,23H,2-5H2,1H3,(H,19,20,22)
• InChIKey: VFNUTEMVQGLDAG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-methoxy-4-[(2-{8-thia-4,6-diazatricyclo[7.4.0.0^2,^7]trideca-1(9),2,4,6-tetraen-3-yl}hydrazin-1-ylidene)methyl]phenol
• IUPAC Traditional name: 2-methoxy-4-[(2-{8-thia-4,6-diazatricyclo[7.4.0.0^2,^7]trideca-1(9),2,4,6-tetraen-3-yl}hydrazin-1-ylidene)methyl]phenol
• Synonyms: 2-Methoxy-4-[(5,6,7,8-tetrahydro-benzo[4,5]thieno[2,3-d]pyrimidin-4-yl)-hydrazonomethyl]-phenol; Exo2

Database IDs

• CAS Number: 304684-77-3
• MDL Number: MFCD00380179
• PubChem SID: 162248604
• PubChem CID: 6520890

CALCULATED PROPERTIES

• Acid pKa: 9.584063
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): 4.7914114
• LogD (pH = 7.4): 4.823888
• Log P: 4.838504
• Molar Refractivity: 100.5146 cm^3
• Polarizability: 36.94864 Å^3
• Polar Surface Area: 79.63 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: DMSO: >20 mg/mL
• Apperance: yellow powder

Safety Information

• German water hazard class: 3
• Storage Temperature: 2-8°C

Product Information

• Purity: ≥98% (HPLC)
• Empirical Formula (Hill Notation): C18H18N4O2S

DETAILS

Sigma Aldrich - E7159

Biochem/physiol Actions
Exo2 acts as a chemical probe of intracellular transport. Edxo2 has activities similar to Brefeldin A with membrane trafficking to the Golgi appartus, but appears more selective.