[(methoxycarbonyl)oxy](pyridin-2-yl)methanone

• ChemBase ID: 241932
• Molecular Formular: C8H7NO4
• Molecular Mass: 181.14548
• Monoisotopic Mass: 181.03750771
• SMILES: O(C(=O)c1ncccc1)C(=O)OC
• Canonical SMILES: COC(=O)OC(=O)c1ccccn1
• InChI: InChI=1S/C8H7NO4/c1-12-8(11)13-7(10)6-4-2-3-5-9-6/h2-5H,1H3
• InChIKey: FVACPSNGHWUBQN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [(methoxycarbonyl)oxy](pyridin-2-yl)methanone
• IUPAC Traditional name: [(methoxycarbonyl)oxy](pyridin-2-yl)methanone
• Synonyms: [(methoxycarbonyl)oxy](pyridin-2-yl)methanone

Database IDs

• MDL Number: MFCD22565953
• PubChem SID: 164297842
• PubChem CID: 15610177

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.3290229
• LogD (pH = 7.4): 1.3291228
• Log P: 1.3291241
• Molar Refractivity: 41.8472 cm^3
• Polarizability: 16.57329 Å^3
• Polar Surface Area: 65.49 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): -0.175

Product Information

• Purity: 95%