5,6-dihydro-1,4-dioxine-2-carboxylic acid

• ChemBase ID: 114858
• Molecular Formular: C5H6O4
• Molecular Mass: 130.09874
• Monoisotopic Mass: 130.02660867
• SMILES: C1(=COCCO1)C(=O)O
• Canonical SMILES: OC(=O)C1=COCCO1
• InChI: InChI=1S/C5H6O4/c6-5(7)4-3-8-1-2-9-4/h3H,1-2H2,(H,6,7)
• InChIKey: ZZHGJPGNSHXDJV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5,6-dihydro-1,4-dioxine-2-carboxylic acid
• IUPAC Traditional name: 5,6-dihydro-1,4-dioxine-2-carboxylic acid
• Synonyms: 5,6-Dihydro-[1,4]dioxine-2-carboxylic acid

Database IDs

• CAS Number: 61564-98-5
• MDL Number: MFCD00181678
• PubChem SID: 162099828
• PubChem CID: 4657579

CALCULATED PROPERTIES

• Acid pKa: 3.7131755
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -2.3115256
• LogD (pH = 7.4): -3.8235505
• Log P: -0.52199304
• Molar Refractivity: 28.7699 cm^3
• Polarizability: 11.043812 Å^3
• Polar Surface Area: 55.76 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 164 - 166°C
• Partition Coefficient: -0.38
• Hydrophobicity(logP): -0.39

Product Information

• Purity: 95%; 95+%
• Classification: Derivatives & analogs of Natural Compounds