sodium (4S)-4-amino-4-carboxybutanoate hydrate

• ChemBase ID: 136983
• Molecular Formular: C5H10NNaO5
• Molecular Mass: 187.12637
• Monoisotopic Mass: 187.04566671
• SMILES: C(CC(=O)[O-])[C@@H](C(=O)O)N.O.[Na+]
• Canonical SMILES: [O-]C(=O)CC[C@@H](C(=O)O)N.O.[Na+]
• InChI: InChI=1S/C5H9NO4.Na.H2O/c6-3(5(9)10)1-2-4(7)8;;/h3H,1-2,6H2,(H,7,8)(H,9,10);;1H2/q;+1;/p-1/t3-;;/m0../s1
• InChIKey: GJBHGUUFMNITCI-QTNFYWBSSA-M

NAMES AND DATABASE IDS

Names

• IUPAC name: sodium (4S)-4-amino-4-carboxybutanoate hydrate
• IUPAC Traditional name: sodium (4S)-4-amino-4-carboxybutanoate hydrate
• Synonyms: MSG; L-2-Aminopentanedioic acid; Sodium L-glutamate; L-Glutamic acid monosodium salt monohydrate; Monosodium glutamate monohydrate; L-2-氨基戊二酸; L-谷氨酸钠; L-谷氨酸 单钠盐 一水合物; L-谷氨酸单钠盐酸盐单水合物

Database IDs

• CAS Number: 6106-04-3
• EC Number: 205-538-1
• MDL Number: MFCD00150138
• Beilstein Number: 4164348
• PubChem SID: 162231250; 24895106; 24872697
• PubChem CID: 23689119

CALCULATED PROPERTIES

• Acid pKa: 1.8777773
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -4.4458017
• LogD (pH = 7.4): -6.180975
• Log P: -3.241447
• Molar Refractivity: 42.1248 cm^3
• Polarizability: 12.57248 Å^3
• Polar Surface Area: 103.45 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 228°C dec.; 232 °C (dec.)(lit.)
• Optical Rotation: [α]20/D +21.6°, c = 1 in 6 M HCl; [α]20/D -4.2±0.3°, c = 1.2% in H2O; +22 (c=1 in 6N HCl)

Safety Information

• RTECS: MA1578000
• German water hazard class: 2
• TSCA Listed: 是
• Personal Protective Equipment: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter

Product Information

• Purity: ≥98.0% (NT); ≥99.0%; 98%; 98+%
• Grade: SAJ special grade
• Quality Level: PREMIUM
• Linear Formula: NaOOCCH2CH2CH(NH2)COOH · H2O

DETAILS

Sigma Aldrich - 49621

Packaging
1 kg in poly bottle
250 g in poly bottle

Sigma Aldrich - G2834

Packaging
1 kg in poly bottle
100 g in poly bottle