1,3-dioxa-2-calcacycloheptane-4,7-dione hydrate

• ChemBase ID: 102343
• Molecular Formular: C4H6CaO5
• Molecular Mass: 174.16544
• Monoisotopic Mass: 173.98411427
• SMILES: O.O=C1CCC(=O)O[Ca]O1
• Canonical SMILES: O=C1CCC(=O)O[Ca]O1.O
• InChI: InChI=1S/C4H6O4.Ca.H2O/c5-3(6)1-2-4(7)8;;/h1-2H2,(H,5,6)(H,7,8);;1H2/q;+2;/p-2
• InChIKey: QGRXCSKZKNYHEQ-UHFFFAOYSA-L

NAMES AND DATABASE IDS

Names

• IUPAC name: 1,3-dioxa-2-calcacycloheptane-4,7-dione hydrate
• IUPAC Traditional name: 1,3-dioxa-2-calcacycloheptane-4,7-dione hydrate
• Synonyms: SUCCINIC ACID CALCIUM SALT MONOHYDRATE

Database IDs

• CAS Number: 140-99-8
• EC Number: 205-445-6
• PubChem SID: 162088623
• PubChem CID: 44134953

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): -0.6536
• LogD (pH = 7.4): -0.6536
• Log P: -0.6536
• Molar Refractivity: 21.6818 cm^3
• Polarizability: 11.874946 Å^3
• Polar Surface Area: 52.6 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Condition: Room Temperature (15-30°C)

DETAILS

MP Biomedicals - 02101236

Calcium Salt
Monohydrate
Crystalline