N-[(6E)-pentacyclo[10.6.2.02,7.09,19.016,20]icosa-1(18),2(7),8,10,12,14,16,19-octaen-6-ylidene]hydroxylamine

• ChemBase ID: 167526
• Molecular Formular: C20H15NO
• Molecular Mass: 285.3392
• Monoisotopic Mass: 285.11536411
• SMILES: c12c(CCC/C/1=N\O)c1c3c(c2)ccc2c3c(cc1)ccc2
• Canonical SMILES: O/N=C/1\CCCc2c1cc1ccc3c4c1c2ccc4ccc3
• InChI: InChI=1S/C20H15NO/c22-21-18-6-2-5-15-16-10-9-13-4-1-3-12-7-8-14(11-17(15)18)20(16)19(12)13/h1,3-4,7-11,22H,2,5-6H2/b21-18+
• InChIKey: GTDIHTYSTGYSPA-DYTRJAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(6E)-pentacyclo[10.6.2.0^2,^7.0^9,^1^9.0^1^6,^2^0]icosa-1(18),2(7),8,10,12,14,16,19-octaen-6-ylidene]hydroxylamine
• IUPAC Traditional name: N-[(6E)-pentacyclo[10.6.2.0^2,^7.0^9,^1^9.0^1^6,^2^0]icosa-1(18),2(7),8,10,12,14,16,19-octaen-6-ylidene]hydroxylamine
• Synonyms: 9,10-Dihydro-benzo[a]pyren-7(8H)-one Oxime; 9,10-Dihydro-1-benzo[a]pyrene-7(8H)-one Oxime

Database IDs

• CAS Number: 88909-82-4
• PubChem SID: 162261659
• PubChem CID: 45039019

CALCULATED PROPERTIES

• Acid pKa: 9.003369
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 4.59985
• LogD (pH = 7.4): 4.590623
• Log P: 4.601286
• Molar Refractivity: 88.813 cm^3
• Polarizability: 37.67993 Å^3
• Polar Surface Area: 32.59 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: DMSO (Sparingly)
• Apperance: Pale Yellow to Light Brown Solid
• Melting Point: 220-222°C

Safety Information

• Storage Condition: Refrigerator