dipotassium bis(2-amino-3-carboxypropanoate) hydrate

• ChemBase ID: 152409
• Molecular Formular: C8H14K2N2O9
• Molecular Mass: 360.40136
• Monoisotopic Mass: 359.9973434
• SMILES: C(C(C(=O)[O-])N)C(=O)O.C(C(C(=O)[O-])N)C(=O)O.O.[K+].[K+]
• Canonical SMILES: OC(=O)CC(C(=O)[O-])N.OC(=O)CC(C(=O)[O-])N.O.[K+].[K+]
• InChI: InChI=1S/2C4H7NO4.2K.H2O/c2*5-2(4(8)9)1-3(6)7;;;/h2*2H,1,5H2,(H,6,7)(H,8,9);;;1H2/q;;2*+1;/p-2
• InChIKey: YKZPPPNXRZHVGX-UHFFFAOYSA-L

NAMES AND DATABASE IDS

Names

• IUPAC name: dipotassium bis(2-amino-3-carboxypropanoate) hydrate
• IUPAC Traditional name: dipotassium bis(2-amino-3-carboxypropanoate) hydrate
• Synonyms: Potassium DL-aspartate; DL-Aspartic acid potassium salt hemihydrate; DL-天冬氨酸钾; DL-天冬氨酸 钾盐 半水合物

Database IDs

• CAS Number: 394208-50-5
• PubChem SID: 162246554; 24847093
• PubChem CID: 71311553

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: 6
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

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

Product Information

• Purity: ≥98.0% (NT)
• Linear Formula: HOOCCH(NH2)CH2COOK · 0.5H2O

DETAILS

Sigma Aldrich - 11240

Packaging
100 g in poly bottle