disodium (2Z)-but-2-enedioate hydrate

• ChemBase ID: 134306
• Molecular Formular: C4H4Na2O5
• Molecular Mass: 178.0511
• Monoisotopic Mass: 177.98541179
• SMILES: C(=C\C(=O)[O-])\C(=O)[O-].O.[Na+].[Na+]
• Canonical SMILES: [O-]C(=O)/C=C\C(=O)[O-].O.[Na+].[Na+]
• InChI: InChI=1S/C4H4O4.2Na.H2O/c5-3(6)1-2-4(7)8;;;/h1-2H,(H,5,6)(H,7,8);;;1H2/q;2*+1;/p-2/b2-1-
• InChIKey: AJNPUGKXELKSHS-GRHBHMESSA-L

NAMES AND DATABASE IDS

Names

• IUPAC name: disodium (2Z)-but-2-enedioate hydrate
• IUPAC Traditional name: disodium hydrate maleate
• Synonyms: Sodium maleate hydrate; Sodium toxilate hydrate; Maleic acid disodium salt hydrate; 马来酸 二钠盐 水合物

Database IDs

• CAS Number: 25880-69-7
• MDL Number: MFCD00150133
• PubChem SID: 24897307; 162228583
• PubChem CID: 6441686

CALCULATED PROPERTIES

• Acid pKa: 3.0457325
• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): -2.603229
• LogD (pH = 7.4): -5.0078087
• Log P: -0.04091433
• Molar Refractivity: 46.2812 cm^3
• Polarizability: 8.887442 Å^3
• Polar Surface Area: 80.26 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38
• Safety Statements: 26-36
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305 + P351 + P338
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves

DETAILS

Sigma Aldrich - M9009

包装
10, 25, 100 g in poly bottle