2-[(hydroxyimino)methyl]pyren-1-ol

• ChemBase ID: 157514
• Molecular Formular: C17H11NO2
• Molecular Mass: 261.27474
• Monoisotopic Mass: 261.0789786
• SMILES: c1cc2ccc3cc(c(c4c3c2c(c1)cc4)O)/C=N/O
• Canonical SMILES: O/N=C/c1cc2ccc3c4c2c(c1O)ccc4ccc3
• InChI: InChI=1S/C17H11NO2/c19-17-13(9-18-20)8-12-5-4-10-2-1-3-11-6-7-14(17)16(12)15(10)11/h1-9,19-20H
• InChIKey: HCZAQNUKBLBJPZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[(hydroxyimino)methyl]pyren-1-ol
• IUPAC Traditional name: 2-[(hydroxyimino)methyl]pyren-1-ol
• Synonyms: 1-Hydroxy-2-pyrenecarboxaldehyde oxime; 1-Hydroxypyrene-2-carbaldehyde oxime

Database IDs

• CAS Number: 1195961-61-5
• MDL Number: MFCD18251267
• PubChem SID: 162251651
• PubChem CID: 71312533

CALCULATED PROPERTIES

• Acid pKa: 7.7495937
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 3.69909
• LogD (pH = 7.4): 3.5421731
• Log P: 3.7023442
• Molar Refractivity: 79.1092 cm^3
• Polarizability: 33.480145 Å^3
• Polar Surface Area: 52.82 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• German water hazard class: 3

Product Information

• Purity: ≥95% (HPLC)
• Empirical Formula (Hill Notation): C17H11NO2

DETAILS

Sigma Aldrich - 90845

General description
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