13-azapentacyclo[12.8.0.03,12.04,9.016,21]docosa-1(22),2,4,6,8,10,12,14,16,18,20-undecaene

• ChemBase ID: 156200
• Molecular Formular: C21H13N
• Molecular Mass: 279.33462
• Monoisotopic Mass: 279.10479942
• SMILES: c1ccc2c(c1)ccc1c2cc2cc3ccccc3cc2n1
• Canonical SMILES: c1ccc2c(c1)cc1c(c2)nc2c(c1)c1ccccc1cc2
• InChI: InChI=1S/C21H13N/c1-2-7-16-13-21-17(11-15(16)6-1)12-19-18-8-4-3-5-14(18)9-10-20(19)22-21/h1-13H
• InChIKey: MRXMZJQYYWLOCW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 13-azapentacyclo[12.8.0.0^3,^1^2.0^4,^9.0^1^6,^2^1]docosa-1(22),2,4,6,8,10,12,14,16,18,20-undecaene
• IUPAC Traditional name: 13-azapentacyclo[12.8.0.0^3,^1^2.0^4,^9.0^1^6,^2^1]docosa-1(22),2,4,6,8,10,12,14,16,18,20-undecaene
• Synonyms: Dibenz[a,i]acridine; 二苯并[a,i]吖啶

Database IDs

• CAS Number: 226-92-6
• MDL Number: MFCD00215936
• Beilstein Number: 209225
• PubChem SID: 162250338
• PubChem CID: 164567

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 5.025241
• LogD (pH = 7.4): 5.474605
• Log P: 5.485181
• Molar Refractivity: 88.9579 cm^3
• Polarizability: 40.159622 Å^3
• Polar Surface Area: 12.89 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: false

PROPERTIES

Safety Information

• Storage Temperature: 2-8°C

Product Information

• Grade: BCR® certified Reference Material
• Empirical Formula (Hill Notation): C21H13N

DETAILS

Sigma Aldrich - BCR152

Legal Information
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