4-hydroxy-8-oxa-11-azatricyclo[7.5.0.02,7]tetradeca-1(9),2,4,6-tetraen-10-one

• ChemBase ID: 154855
• Molecular Formular: C12H11NO3
• Molecular Mass: 217.22064
• Monoisotopic Mass: 217.07389322
• SMILES: c1cc2c(cc1O)c1c(o2)C(=O)NCCC1
• Canonical SMILES: Oc1cc2c3CCCNC(=O)c3oc2cc1
• InChI: InChI=1S/C12H11NO3/c14-7-3-4-10-9(6-7)8-2-1-5-13-12(15)11(8)16-10/h3-4,6,14H,1-2,5H2,(H,13,15)
• InChIKey: AACFPJSJOWQNBN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-hydroxy-8-oxa-11-azatricyclo[7.5.0.0^2,^7]tetradeca-1(9),2,4,6-tetraen-10-one
• IUPAC Traditional name: 4-hydroxy-8-oxa-11-azatricyclo[7.5.0.0^2,^7]tetradeca-1(9),2,4,6-tetraen-10-one
• Synonyms: CID755673; 2,3,4,5-Tetrahydro-7-hydroxy-1H-benzofuro[2,3-c]azepin-1-one; 7-Hydroxy-2,3,4,5-tetrahydro-1H-benzofuro[2,3-c]azepin-1-one

Database IDs

• CAS Number: 521937-07-5
• MDL Number: MFCD03828155
• PubChem SID: 162248993
• PubChem CID: 755673

CALCULATED PROPERTIES

• Acid pKa: 9.4373
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 1.3075287
• LogD (pH = 7.4): 1.3036364
• Log P: 1.3075786
• Molar Refractivity: 58.6432 cm^3
• Polarizability: 22.94456 Å^3
• Polar Surface Area: 62.47 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: DMSO: ≥15 mg/mL
• Apperance: white to tan powder

Safety Information

• European Hazard Symbols: Harmful (Xn)
• German water hazard class: 3
• Risk Statements: 22-36
• Safety Statements: 26
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H302-H319
• GHS Precautionary statements: P305 + P351 + P338
• Storage Temperature: 2-8°C

Product Information

• Purity: ≥98% (HPLC)
• Empirical Formula (Hill Notation): C12H11NO3

DETAILS

Sigma Aldrich - SML0003

Biochem/physiol Actions
CID755673 is a cell-permeable, potent and selective inhibitor of all three protein kinase D (PKD) isoforms PKD1 (PKCμ), PKD2, and PKD3 (PKCν). CID755673 is not competitive with ATP.