1,17,17-trimethyl-6,14-dinitro-2-oxa-10-azatetracyclo[8.7.0.03,8.011,16]heptadeca-3,5,7,11,13,15-hexaene

• ChemBase ID: 157234
• Molecular Formular: C18H17N3O5
• Molecular Mass: 355.34468
• Monoisotopic Mass: 355.11682066
• SMILES: CC1(c2cc(ccc2N2C1(Oc1ccc(cc1C2)[N+](=O)[O-])C)[N+](=O)[O-])C
• Canonical SMILES: [O-][N+](=O)c1ccc2c(c1)C(C)(C)C1(N2Cc2c(O1)ccc(c2)[N+](=O)[O-])C
• InChI: InChI=1S/C18H17N3O5/c1-17(2)14-9-13(21(24)25)4-6-15(14)19-10-11-8-12(20(22)23)5-7-16(11)26-18(17,19)3/h4-9H,10H2,1-3H3
• InChIKey: UCOSCQHFNIEATI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1,17,17-trimethyl-6,14-dinitro-2-oxa-10-azatetracyclo[8.7.0.0^3,^8.0^1^1,^1^6]heptadeca-3,5,7,11,13,15-hexaene
• IUPAC Traditional name: 1,17,17-trimethyl-6,14-dinitro-2-oxa-10-azatetracyclo[8.7.0.0^3,^8.0^1^1,^1^6]heptadeca-3,5,7,11,13,15-hexaene
• Synonyms: 5a,6-Dihydro-5a,6,6-trimethyl-2,8-dinitro-12H-indolo[2,1-b][1,3]benzoxazine; 5a,6-二氢-5a,6,6-三甲基-2,8-二硝基-12H-吲哚[2,1-b][1,3]苯并恶嗪

Database IDs

• CAS Number: 1023640-20-1
• MDL Number: MFCD16652524
• PubChem SID: 162251371
• PubChem CID: 71312433

CALCULATED PROPERTIES

• H Acceptors: 6
• H Donor: 0
• LogD (pH = 5.5): 4.713338
• LogD (pH = 7.4): 4.713338
• Log P: 4.713338
• Molar Refractivity: 96.1815 cm^3
• Polarizability: 35.028362 Å^3
• Polar Surface Area: 104.11 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

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

Product Information

• Purity: ≥96.0% (HPLC)
• Grade: for photometric determination of cyanide; Selectophore™
• Suitability: suitable for determination of cyanide
• Empirical Formula (Hill Notation): C18H17N3O5

DETAILS

Sigma Aldrich - 94979

Application
The colorimetric dye exhibits a linear working range from 10-6 to 10-5M and is therefore sufficient to monitor micromolar concentrations of cyanide. It shows a very fast response within 30s and can also be detected by the naked eye.
Legal Information
Selectophore is a trademark of Sigma-Aldrich GmbH