3-amino-4-oxo-4-(sodiooxy)butanoic acid

• ChemBase ID: 132004
• Molecular Formular: C4H6NNaO4
• Molecular Mass: 155.08451
• Monoisotopic Mass: 155.01945196
• SMILES: C(C(C(=O)O[Na])N)C(=O)O
• Canonical SMILES: NC(C(=O)O[Na])CC(=O)O
• InChI: InChI=1S/C4H7NO4.Na/c5-2(4(8)9)1-3(6)7;/h2H,1,5H2,(H,6,7)(H,8,9);/q;+1/p-1
• InChIKey: WTWSHHITWMVLBX-UHFFFAOYSA-M

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-amino-4-oxo-4-(sodiooxy)butanoic acid
• IUPAC Traditional name: 3-amino-4-oxo-4-(sodiooxy)butanoic acid
• Synonyms: Poly(L-aspartic acid) sodium salt; Poly-L-aspartic acid sodium salt; 聚(L-天冬氨酸) 钠盐; 聚-L-天冬氨酸 钠盐

Database IDs

• CAS Number: 31871-95-1
• MDL Number: MFCD00166409
• PubChem SID: 162226281; 24898795
• PubChem CID: 16219865

CALCULATED PROPERTIES

• Acid pKa: 2.7924101
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -3.6614816
• LogD (pH = 7.4): -3.8528023
• Log P: -3.6605666
• Molar Refractivity: 25.6051 cm^3
• Polarizability: 12.784485 Å^3
• Polar Surface Area: 89.62 Å^2
• Rotatable Bonds: 4
• 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
• Storage Temperature: -20°C

Product Information

• Mol. Weight: average Mv 15,000-50,000; mol wt 15,000-50,000

DETAILS

Sigma Aldrich - P6762

Analysis Note
Molecular weight based on viscosity.