8,14-diazapentacyclo[11.7.0.02,6.07,12.015,20]icosa-1(13),2(6),7,9,11,15(20),16,18-octaene

• ChemBase ID: 165237
• Molecular Formular: C18H14N2
• Molecular Mass: 258.31716
• Monoisotopic Mass: 258.11569846
• SMILES: c1ccc2c(c1)c1c([nH]2)c2c(c3c1CCC3)nccc2
• Canonical SMILES: c1cnc2c(c1)c1[nH]c3c(c1c1c2CCC1)cccc3
• InChI: InChI=1S/C18H14N2/c1-2-9-15-13(5-1)16-11-6-3-7-12(11)17-14(18(16)20-15)8-4-10-19-17/h1-2,4-5,8-10,20H,3,6-7H2
• InChIKey: JSXZMKNQTHRIJD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 8,14-diazapentacyclo[11.7.0.0^2,^6.0^7,^1^2.0^1^5,^2^0]icosa-1(13),2(6),7,9,11,15(20),16,18-octaene
• IUPAC Traditional name: 8,14-diazapentacyclo[11.7.0.0^2,^6.0^7,^1^2.0^1^5,^2^0]icosa-1(13),2(6),7,9,11,15(20),16,18-octaene
• Synonyms: 1,2,3,8-Tetrahydrocyclopenta[c]pyrido[3,2-a]carbazole; Lys-P1; 3,4-Cyclopentenopyrido[3,2-a]carbazole

Database IDs

• CAS Number: 69477-66-3
• PubChem SID: 162259370
• PubChem CID: 107889

CALCULATED PROPERTIES

• Acid pKa: 14.736127
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 4.2549853
• LogD (pH = 7.4): 4.2562103
• Log P: 4.256226
• Molar Refractivity: 80.2747 cm^3
• Polarizability: 34.612793 Å^3
• Polar Surface Area: 28.68 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

DETAILS

Toronto Research Chemicals - C988415

A potent mutagenic product from the dry distillation of L-lysine.

REFERENCES

• Sato, H., et al.: Carcinogenesis, 8, 1231 (1987)