disodium 2-[9-(carboxylatomethyl)-4,11-dioxo-1,3-dioxa-6,9-diaza-2-calcacycloundecan-6-yl]acetate

• ChemBase ID: 108133
• Molecular Formular: C10H12CaN2Na2O8
• Molecular Mass: 374.26842
• Monoisotopic Mass: 374.0014949
• SMILES: [Na+].[Na+].[O-]C(=O)CN1CCN(CC(=O)[O-])CC(=O)O[Ca]OC(=O)C1
• Canonical SMILES: [O-]C(=O)CN1CCN(CC(=O)[O-])CC(=O)O[Ca]OC(=O)C1.[Na+].[Na+]
• InChI: InChI=1S/C10H16N2O8.Ca.2Na/c13-7(14)3-11(4-8(15)16)1-2-12(5-9(17)18)6-10(19)20;;;/h1-6H2,(H,13,14)(H,15,16)(H,17,18)(H,19,20);;;/q;+2;2*+1/p-4
• InChIKey: SHWNNYZBHZIQQV-UHFFFAOYSA-J

NAMES AND DATABASE IDS

Names

• IUPAC name: disodium 2-[9-(carboxylatomethyl)-4,11-dioxo-1,3-dioxa-6,9-diaza-2-calcacycloundecan-6-yl]acetate
• IUPAC Traditional name: dipotassium 2-[9-(carboxylatomethyl)-4,11-dioxo-1,3-dioxa-6,9-diaza-2-calcacycloundecan-6-yl]acetate
• Synonyms: EDTA, DISODIUM CALCIUM SALT TRIHYDRATE

Database IDs

• CAS Number: 62-33-9
• EC Number: 200-529-9
• PubChem SID: 162093909
• PubChem CID: 6109

CALCULATED PROPERTIES

• Acid pKa: 2.3391533
• H Acceptors: 8
• H Donor: 0
• LogD (pH = 5.5): -6.3423157
• LogD (pH = 7.4): -8.990232
• Log P: -3.8828228
• Molar Refractivity: 82.1646 cm^3
• Polarizability: 26.939825 Å^3
• Polar Surface Area: 139.34 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• RTECS: EV7700000

DETAILS

MP Biomedicals - 05206175

MP Biomedicals Rare Chemical collection