ethyl 6-(hydroxyimino)-2-oxatricyclo[5.4.0.03,5]undeca-1(11),7,9-triene-3-carboxylate

• ChemBase ID: 153124
• Molecular Formular: C13H13NO4
• Molecular Mass: 247.24662
• Monoisotopic Mass: 247.0844579
• SMILES: CCOC(=O)C12CC1/C(=N/O)/c1ccccc1O2
• Canonical SMILES: CCOC(=O)C12CC2/C(=N/O)/c2c(O1)cccc2
• InChI: InChI=1S/C13H13NO4/c1-2-17-12(15)13-7-9(13)11(14-16)8-5-3-4-6-10(8)18-13/h3-6,9,16H,2,7H2,1H3
• InChIKey: FXCTZFMSAHZQTR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 6-(hydroxyimino)-2-oxatricyclo[5.4.0.0^3,^5]undeca-1(11),7,9-triene-3-carboxylate
• IUPAC Traditional name: ethyl 6-(hydroxyimino)-2-oxatricyclo[5.4.0.0^3,^5]undeca-1(11),7,9-triene-3-carboxylate
• Synonyms: 7-Hydroxyiminocyclopropan[b]chromen-1α-carboxylic acid ethyl ester; CPCCOEt

Database IDs

• CAS Number: 179067-99-3
• MDL Number: MFCD00947859
• PubChem SID: 24278347; 162247264
• PubChem CID: 6324610

CALCULATED PROPERTIES

• Acid pKa: 6.322192
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.5984492
• LogD (pH = 7.4): 0.56772643
• Log P: 1.6590966
• Molar Refractivity: 63.0412 cm^3
• Polarizability: 24.653835 Å^3
• Polar Surface Area: 68.12 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: DMSO: soluble >10 mg/mL
• Apperance: white solid

Safety Information

• German water hazard class: 3
• Personal Protective Equipment: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter

Pharmacology Properties

• Gene Information: human ... GRM1(2911)

Product Information

• Purity: >98% (HPLC)
• Empirical Formula (Hill Notation): C13H13NO4

DETAILS

Sigma Aldrich - C9611

Biochem/physiol Actions
Potent, selective non-competitive mGluR1 metabotropic glutamate receptor antagonist.