methyl 4-cyanooxane-4-carboxylate

• ChemBase ID: 43985
• Molecular Formular: C8H11NO3
• Molecular Mass: 169.17784
• Monoisotopic Mass: 169.07389322
• SMILES: C1CC(CCO1)(C(=O)OC)C#N
• Canonical SMILES: COC(=O)C1(CCOCC1)C#N
• InChI: InChI=1S/C8H11NO3/c1-11-7(10)8(6-9)2-4-12-5-3-8/h2-5H2,1H3
• InChIKey: ZOCVBMSJKWEGQO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 4-cyanooxane-4-carboxylate
• IUPAC Traditional name: methyl 4-cyanooxane-4-carboxylate
• Synonyms: Methyl 4-cyanotetrahydro-2H-pyran-4-carboxylate; methyl 4-cyanooxane-4-carboxylate

Database IDs

• CAS Number: 362703-30-8
• MDL Number: MFCD11100237
• PubChem SID: 162048748
• PubChem CID: 16726727

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 0.1492099
• LogD (pH = 7.4): 0.1492099
• Log P: 0.1492099
• Molar Refractivity: 41.361 cm^3
• Polarizability: 16.122227 Å^3
• Polar Surface Area: 59.32 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: Oil
• Hydrophobicity(logP): -1.033

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%; 95%