calcium 2-amino-3-carboxypropanoate

• ChemBase ID: 797573
• Molecular Formular: C4H6CaNO4+
• Molecular Mass: 172.17274
• Monoisotopic Mass: 171.99227366
• SMILES: NC(CC(=O)O)C(=O)[O-].[Ca+2]
• Canonical SMILES: OC(=O)CC(C(=O)[O-])N.[Ca+2]
• InChI: InChI=1S/C4H7NO4.Ca/c5-2(4(8)9)1-3(6)7;/h2H,1,5H2,(H,6,7)(H,8,9);/q;+2/p-1
• InChIKey: OPSXJNAGCGVGOG-UHFFFAOYSA-M

NAMES AND DATABASE IDS

Names

• IUPAC name: calcium 2-amino-3-carboxypropanoate
• IUPAC Traditional name: calcium 2-amino-3-carboxypropanoate
• Synonyms: Calcium L-aspartate

Database IDs

• CAS Number: 21059-46-1

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

Product Information

• Purity: 97%