(1R,4S)-7-oxabicyclo[2.2.1]heptane-2,3-dicarboxylic acid hydrate

• ChemBase ID: 158068
• Molecular Formular: C8H12O6
• Molecular Mass: 204.17728
• Monoisotopic Mass: 204.0633881
• SMILES: C1C[C@H]2C(C([C@@H]1O2)C(=O)O)C(=O)O.O
• Canonical SMILES: OC(=O)C1[C@@H]2CC[C@H](C1C(=O)O)O2.O
• InChI: InChI=1S/C8H10O5.H2O/c9-7(10)5-3-1-2-4(13-3)6(5)8(11)12;/h3-6H,1-2H2,(H,9,10)(H,11,12);1H2/t3-,4+,5?,6?
• InChIKey: RHLALKDQINFLPM-UCDWXUIISA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1R,4S)-7-oxabicyclo[2.2.1]heptane-2,3-dicarboxylic acid hydrate
• IUPAC Traditional name: (1R,4S)-7-oxabicyclo[2.2.1]heptane-2,3-dicarboxylic acid hydrate
• Synonyms: 3,6-Epoxy-cyclohexan-1,2-dicarboxylic acid monohydrate; Endothal monohydrate; 3,6-环氧-环己烷-1,2-二甲酸 一水合物; 茵多酸 一水合物

Database IDs

• CAS Number: 62059-43-2
• MDL Number: MFCD01631318
• PubChem SID: 24899189; 162252204; 24861840
• PubChem CID: 71312625

CALCULATED PROPERTIES

• Acid pKa: 3.5039752
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -2.4505699
• LogD (pH = 7.4): -5.413019
• Log P: -0.18701755
• Molar Refractivity: 39.6067 cm^3
• Polarizability: 15.972552 Å^3
• Polar Surface Area: 83.83 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• European Hazard Symbols: Toxic (T)
• German water hazard class: 3
• Risk Statements: 21-25-36/37/38
• Safety Statements: 36/37/39-45
• GHS Pictograms: GHS06
• GHS Signal Word: Danger
• GHS Hazard statements: H301-H312-H315-H319-H335
• GHS Precautionary statements: P261-P280-P301 + P310-P305 + P351 + P338

Product Information

• Grade: analytical standard; PESTANAL®, analytical standard
• Packaging: ampule of 100 mg
• Empirical Formula (Hill Notation): C8H10O5 · H2O

DETAILS

Sigma Aldrich - 35525

Legal Information
PESTANAL is a registered trademark of Sigma-Aldrich Laborchemikalien GmbH