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

• ChemBase ID: 102625
• Molecular Formular: C4H6NNaO4
• Molecular Mass: 155.08451
• Monoisotopic Mass: 155.01945196
• SMILES: [Na+].N[C@@H](CC(=O)[O-])C(=O)O
• Canonical SMILES: [O-]C(=O)C[C@@H](C(=O)O)N.[Na+]
• 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/t2-;/m0./s1
• InChIKey: WTWSHHITWMVLBX-DKWTVANSSA-M

NAMES AND DATABASE IDS

Names

• IUPAC name: sodium (3S)-3-amino-3-carboxypropanoate
• IUPAC Traditional name: sodium (3S)-3-amino-3-carboxypropanoate
• Synonyms: Sodium L-aspartate; L-ASPARTIC ACID MONOSODIUM SALT

Database IDs

• CAS Number: 3792-50-5
• EC Number: 223-264-0
• PubChem SID: 162089959
• PubChem CID: 23676145

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

Safety Information

• Storage Condition: Room Temperature (15-30°C), Desiccate

DETAILS

MP Biomedicals - 02102369

Monosodium Salt
Crystalline
Hygroscopic