5-ethyl-3,8-dinitro-6-phenyl-5,6-dihydrophenanthridin-6-ol

• ChemBase ID: 147682
• Molecular Formular: C21H17N3O5
• Molecular Mass: 391.37678
• Monoisotopic Mass: 391.11682066
• SMILES: CCN1c2cc(ccc2c2ccc(cc2C1(c1ccccc1)O)[N+](=O)[O-])[N+](=O)[O-]
• Canonical SMILES: CCN1c2cc(ccc2c2c(C1(O)c1ccccc1)cc(cc2)[N+](=O)[O-])[N+](=O)[O-]
• InChI: InChI=1S/C21H17N3O5/c1-2-22-20-13-16(24(28)29)9-11-18(20)17-10-8-15(23(26)27)12-19(17)21(22,25)14-6-4-3-5-7-14/h3-13,25H,2H2,1H3
• InChIKey: LPFQMSKRAJNKOH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-ethyl-3,8-dinitro-6-phenyl-5,6-dihydrophenanthridin-6-ol
• IUPAC Traditional name: 5-ethyl-3,8-dinitro-6-phenylphenanthridin-6-ol
• Synonyms: 5-Ethyl-5,6-dihydro-3,8-dinitro-6-phenyl-6-phenanthridinol; 5-乙基-5,6-二氢-3,8-二硝基-6-苯基-6-菲啶醇

Database IDs

• CAS Number: 302911-79-1
• MDL Number: MFCD00075061
• PubChem SID: 162241869; 24860324
• PubChem CID: 3752258

CALCULATED PROPERTIES

• Acid pKa: 11.617594
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 5.3110743
• LogD (pH = 7.4): 5.3110485
• Log P: 5.3110747
• Molar Refractivity: 109.3255 cm^3
• Polarizability: 41.12239 Å^3
• Polar Surface Area: 115.11 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Melting Point: 193 °C (dec.)(lit.)

Safety Information

• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38
• Safety Statements: 26
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305 + P351 + P338
• Personal Protective Equipment: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter

Product Information

• Purity: 97%
• Empirical Formula (Hill Notation): C21H17N3O5

DETAILS

Sigma Aldrich - 335479

Packaging
5 g in glass bottle