2,4,6-trioxa-1,3,5,7-tetraarsatricyclo[3.3.1.13,7]decane

• ChemBase ID: 125942
• Molecular Formular: C3H6As4O3
• Molecular Mass: 389.76434
• Monoisotopic Mass: 389.71807805
• SMILES: [As]12O[As]3O[As](C1)O[As](C3)C2
• Canonical SMILES: C1[As]2C[As]3O[As]1C[As](O2)O3
• InChI: InChI=1S/C3H6As4O3/c1-4-2-6-9-5(1)3-7(8-4)10-6/h1-3H2
• InChIKey: MHYDZXIVBJPPAM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,4,6-trioxa-1,3,5,7-tetraarsatricyclo[3.3.1.1^3,^7]decane
• IUPAC Traditional name: arsenicin A
• Synonyms: Arsenicin A

Database IDs

• CAS Number: 925705-41-5
• PubChem SID: 162220285
• PubChem CID: 16095534
• Chemspider ID: 21430729
• Wikipedia Title: Arsenicin_A

CALCULATED PROPERTIES

• Acid pKa: 8.857019
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 3.9071093
• LogD (pH = 7.4): 3.892406
• Log P: 3.9073
• Molar Refractivity: 16.9835 cm^3
• Polarizability: 23.034592 Å^3
• Polar Surface Area: 27.69 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 182 - 184°C