(1S,2R,4R)-7-oxabicyclo[2.2.1]heptane-2-carboxylic acid

• ChemBase ID: 274888
• Molecular Formular: C7H10O3
• Molecular Mass: 142.1525
• Monoisotopic Mass: 142.06299418
• SMILES: [C@@H]1([C@H]2O[C@@H](C1)CC2)C(=O)O
• Canonical SMILES: OC(=O)[C@@H]1C[C@@H]2O[C@H]1CC2
• InChI: InChI=1S/C7H10O3/c8-7(9)5-3-4-1-2-6(5)10-4/h4-6H,1-3H2,(H,8,9)/t4-,5-,6+/m1/s1
• InChIKey: UYLYISCHTFVYHN-PBXRRBTRSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1S,2R,4R)-7-oxabicyclo[2.2.1]heptane-2-carboxylic acid
• IUPAC Traditional name: (1S,2R,4R)-7-oxabicyclo[2.2.1]heptane-2-carboxylic acid
• Synonyms: (1S,2R,4R)-7-oxabicyclo[2.2.1]heptane-2-carboxylic acid

Database IDs

• MDL Number: MFCD18839014
• PubChem SID: 164330798
• PubChem CID: 21824483

CALCULATED PROPERTIES

• Acid pKa: 4.2259297
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.85984635
• LogD (pH = 7.4): -2.5813165
• Log P: 0.4343305
• Molar Refractivity: 33.5208 cm^3
• Polarizability: 13.453482 Å^3
• Polar Surface Area: 46.53 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 75 - 77°C
• Hydrophobicity(logP): -0.028

Product Information

• Purity: 95%