4-cyanooxane-4-carboxylic acid

• ChemBase ID: 71564
• Molecular Formular: C7H9NO3
• Molecular Mass: 155.15126
• Monoisotopic Mass: 155.05824315
• SMILES: C1OCCC(C1)(C(=O)O)C#N
• Canonical SMILES: N#CC1(CCOCC1)C(=O)O
• InChI: InChI=1S/C7H9NO3/c8-5-7(6(9)10)1-3-11-4-2-7/h1-4H2,(H,9,10)
• InChIKey: RCLMLYLFDJEUJY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-cyanooxane-4-carboxylic acid
• IUPAC Traditional name: 4-cyanooxane-4-carboxylic acid
• Synonyms: 4-Cyanotetrahydro-2H-pyran-4-carboxylic acid; 4-cyanooxane-4-carboxylic acid

Database IDs

• CAS Number: 848821-06-7
• MDL Number: MFCD09800426
• PubChem SID: 162103718
• PubChem CID: 15606290

CALCULATED PROPERTIES

• Acid pKa: 2.6122942
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -2.7956975
• LogD (pH = 7.4): -3.5028334
• Log P: 0.0033158476
• Molar Refractivity: 36.5919 cm^3
• Polarizability: 14.071037 Å^3
• Polar Surface Area: 70.32 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 162 - 164°C
• Hydrophobicity(logP): -1.296

Safety Information

• Storage Warning: IRRITANT

Product Information

• Purity: 95%