4,10-dioxatricyclo[5.2.1.02,6]decane-3,5-dione

• ChemBase ID: 155649
• Molecular Formular: C8H8O4
• Molecular Mass: 168.14672
• Monoisotopic Mass: 168.04225874
• SMILES: C1CC2C3C(C1O2)C(=O)OC3=O
• Canonical SMILES: O=C1OC(=O)C2C1C1CCC2O1
• InChI: InChI=1S/C8H8O4/c9-7-5-3-1-2-4(11-3)6(5)8(10)12-7/h3-6H,1-2H2
• InChIKey: JAABVEXCGCXWRR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4,10-dioxatricyclo[5.2.1.0^2,^6]decane-3,5-dione
• IUPAC Traditional name: norcantharidin
• Synonyms: exo-3,6-Epoxyhexahydrophthalic anhydride; Norcantharadin; exo-7-Oxabicyclo[2.2.1]heptane-2,3-dicarboxylic anhydride; Norcantharidin; 去甲斑蝥素

Database IDs

• CAS Number: 29745-04-8
• MDL Number: MFCD00213361
• Beilstein Number: 84287
• PubChem SID: 162249787; 24278599
• PubChem CID: 93004

CALCULATED PROPERTIES

• Acid pKa: 18.32408
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 0.1804878
• LogD (pH = 7.4): 0.1804878
• Log P: -0.052845534
• Molar Refractivity: 36.4013 cm^3
• Polarizability: 14.963852 Å^3
• Polar Surface Area: 52.6 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Apperance: solid
• Melting Point: 111-116°C

Safety Information

• Storage Warning: Moisture Sensitive
• RTECS: RN8300000; RN8400000
• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38
• Safety Statements: 26-37
• TSCA Listed: 否
• GHS Pictograms: GHS07
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P280G-P305+P351+P338
• Personal Protective Equipment: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter

Pharmacology Properties

• Gene Information: human ... PPP2R5A(5525)

Product Information

• Purity: 98+%
• Empirical Formula (Hill Notation): C8H8O4

DETAILS

Sigma Aldrich - N8784

Biochem/physiol Actions
Potential antitumor agent