disodium 3-carboxy-3-hydroxypentanedioate hydrate

• ChemBase ID: 295310
• Molecular Formular: C6H8Na2O8
• Molecular Mass: 254.10246
• Monoisotopic Mass: 254.00145578
• SMILES: C(C(=O)[O-])C(CC(=O)[O-])(C(=O)O)O.O.[Na+].[Na+]
• Canonical SMILES: OC(=O)C(CC(=O)[O-])(CC(=O)[O-])O.O.[Na+].[Na+]
• InChI: InChI=1S/C6H8O7.2Na.H2O/c7-3(8)1-6(13,5(11)12)2-4(9)10;;;/h13H,1-2H2,(H,7,8)(H,9,10)(H,11,12);;;1H2/q;2*+1;/p-2
• InChIKey: XNZQCYSOYHAYII-UHFFFAOYSA-L

NAMES AND DATABASE IDS

Names

• IUPAC name: disodium 3-carboxy-3-hydroxypentanedioate hydrate
• IUPAC Traditional name: disodium 3-carboxy-3-hydroxypentanedioate hydrate
• Synonyms: Citric acid disodium salt sesquihydrate; Disodium hydrogen citrate sesquihydrate; 柠檬酸二钠盐1.5个结晶水

Database IDs

• CAS Number: 6132-05-4
• EC Number: 205-623-3
• MDL Number: MFCD00150445
• PubChem SID: 180680841
• PubChem CID: 73995024

CALCULATED PROPERTIES

• Acid pKa: 3.0479515
• H Acceptors: 7
• H Donor: 2
• LogD (pH = 5.5): -4.949584
• LogD (pH = 7.4): -9.468992
• Log P: -1.3226875
• Molar Refractivity: 57.2981 cm^3
• Polarizability: 14.239497 Å^3
• Polar Surface Area: 137.79 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 149°C dec.

Safety Information

• Storage Warning: Hygroscopic
• TSCA Listed: 否

Product Information

• Purity: 99%