1-(diazomethyl)(2H9)pyrene

• ChemBase ID: 135534
• Molecular Formular: C17H10N2
• Molecular Mass: 242.2747
• Monoisotopic Mass: 242.08439833
• SMILES: c1cc2ccc3ccc(c4c3c2c(c1)cc4)C=[N+]=[N-]
• Canonical SMILES: [N-]=[N+]=Cc1ccc2c3c1ccc1c3c(cc2)ccc1
• InChI: InChI=1S/C17H10N2/c18-19-10-14-7-6-13-5-4-11-2-1-3-12-8-9-15(14)17(13)16(11)12/h1-10H
• InChIKey: PEIBAWRLFPGPAT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(diazomethyl)(^2H₉)pyrene
• IUPAC Traditional name: 1-(diazomethyl)(^2H₉)pyrene
• Synonyms: 1-Pyrenyl-d9-diazomethane; 1-芘基-d9-重氮甲烷

Database IDs

• MDL Number: MFCD09842730
• PubChem SID: 162229808
• PubChem CID: 71309296

CALCULATED PROPERTIES

• Acid pKa: 9.256811
• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 2.4880717
• LogD (pH = 7.4): 2.4867115
• Log P: 2.488089
• Molar Refractivity: 76.0066 cm^3
• Polarizability: 33.039963 Å^3
• Polar Surface Area: 17.07 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Mass Shift: M+9

Safety Information

• German water hazard class: 3

Product Information

• Purity: 95% (CP)
• Isotopic Purity: 97 atom % D
• Empirical Formula (Hill Notation): C17D9HN2

DETAILS

Sigma Aldrich - 680273

Packaging
This product may be available from bulk stock and can be packaged on demand. For information on pricing, availability and packaging, please contact Stable Isotopes Customer Service.