3-azapentacyclo[10.6.2.02,7.09,19.016,20]icosa-1(18),2,4,6,8,10,12,14,16,19-decaene

• ChemBase ID: 156265
• Molecular Formular: C19H11N
• Molecular Mass: 253.29734
• Monoisotopic Mass: 253.08914936
• SMILES: c1cc2ccc3cc4cccnc4c4c3c2c(c1)cc4
• Canonical SMILES: c1ccc2c(n1)c1ccc3c4c1c(c2)ccc4ccc3
• InChI: InChI=1S/C19H11N/c1-3-12-6-7-14-11-15-5-2-10-20-19(15)16-9-8-13(4-1)17(12)18(14)16/h1-11H
• InChIKey: BYFIUFNRSNKODH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-azapentacyclo[10.6.2.0^2,^7.0^9,^1^9.0^1^6,^2^0]icosa-1(18),2,4,6,8,10,12,14,16,19-decaene
• IUPAC Traditional name: 10-azabenzo(a)pyrene
• Synonyms: 10-Azabenzo[a]pyrene; 10-氮杂苯并[a]芘

Database IDs

• CAS Number: 24407-49-6
• MDL Number: MFCD00215938
• Beilstein Number: 14606
• PubChem SID: 162250403
• PubChem CID: 12435805

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 4.437542
• LogD (pH = 7.4): 4.441531
• Log P: 4.441582
• Molar Refractivity: 80.6439 cm^3
• Polarizability: 36.7022 Å^3
• Polar Surface Area: 12.89 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Temperature: 2-8°C

Product Information

• Grade: BCR® certified Reference Material
• Empirical Formula (Hill Notation): C19H11N

DETAILS

Sigma Aldrich - BCR092

Legal Information
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