sodium (2S)-2-amino-3-carboxypropanoate hydrate

• ChemBase ID: 132375
• Molecular Formular: C4H8NNaO5
• Molecular Mass: 173.09979
• Monoisotopic Mass: 173.03001664
• SMILES: C([C@@H](C(=O)[O-])N)C(=O)O.O.[Na+]
• Canonical SMILES: OC(=O)C[C@@H](C(=O)[O-])N.O.[Na+]
• InChI: InChI=1S/C4H7NO4.Na.H2O/c5-2(4(8)9)1-3(6)7;;/h2H,1,5H2,(H,6,7)(H,8,9);;1H2/q;+1;/p-1/t2-;;/m0../s1
• InChIKey: PPTHNBYUFXSJPS-JIZZDEOASA-M

NAMES AND DATABASE IDS

Names

• IUPAC name: sodium (2S)-2-amino-3-carboxypropanoate hydrate
• IUPAC Traditional name: sodium (+)-aspartate hydrate
• Synonyms: L-Aspartic acid sodium salt monohydrate; (S)-2-Aminobutanedioic acid sodium salt; Sodium L-aspartate; Sodium L-aspartate monohydrate; L-Aspartic acid monosodium salt monohydrate; (S)-2-氨基丁二酸 钠盐; L-天冬氨酸钠; L-天冬氨酸 钠盐 一水合物; L-天冬氨酸钠一水合物

Database IDs

• CAS Number: 323194-76-9
• EC Number: 223-264-0
• MDL Number: MFCD00152960
• Beilstein Number: 6101944
• PubChem SID: 162226652; 24847053; 24891129
• PubChem CID: 23679051

CALCULATED PROPERTIES

• Acid pKa: 1.7025436
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -4.018386
• LogD (pH = 7.4): -5.749634
• Log P: -3.5037527
• Molar Refractivity: 37.3698 cm^3
• Polarizability: 10.777578 Å^3
• Polar Surface Area: 103.45 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: ~140 °C (dec.)
• Optical Rotation: [α]20/D -14±1°, c = 1% in H2O

Safety Information

• German water hazard class: 3
• TSCA Listed: 否
• Personal Protective Equipment: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter

Pharmacology Properties

• Gene Information: human ... GRIN2A(2903)rat ... GRIN2A(14811)

Product Information

• Purity: ≥98% (TLC); ≥99.0% (NT); 99%
• Linear Formula: HO2CCH2CH(NH2)CO2Na · H2O

DETAILS

Sigma Aldrich - A6683

Biochem/physiol Actions
快速突触兴奋的主要神经递质。

Sigma Aldrich - 11195

Biochem/physiol Actions
Principal neurotransmitter for fast synaptic excitation.
Packaging
100, 500 g in poly bottle