calcium 2-aminoethyl phosphate

• ChemBase ID: 126327
• Molecular Formular: C2H6CaNO4P
• Molecular Mass: 179.125101
• Monoisotopic Mass: 178.96603529
• SMILES: C(COP(=O)([O-])[O-])N.[Ca+2]
• Canonical SMILES: NCCOP(=O)([O-])[O-].[Ca+2]
• InChI: InChI=1S/C2H8NO4P.Ca/c3-1-2-7-8(4,5)6;/h1-3H2,(H2,4,5,6);/q;+2/p-2
• InChIKey: SYLKQIHLJRQWAY-UHFFFAOYSA-L

NAMES AND DATABASE IDS

Names

• IUPAC name: calcium 2-aminoethyl phosphate
• IUPAC Traditional name: calcium ethanol, 2-amino-, phosphate
• Synonyms: Calcium 2-aminoethylphosphate

Database IDs

• CAS Number: 10389-08-9
• PubChem SID: 162220665
• PubChem CID: 19985431
• Chemspider ID: 14508512
• Wikipedia Title: Calcium_2-aminoethylphosphate

CALCULATED PROPERTIES

• Acid pKa: 1.5391794
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -2.484334
• LogD (pH = 7.4): -3.3307736
• Log P: -2.4512987
• Molar Refractivity: 24.8406 cm^3
• Polarizability: 10.878003 Å^3
• Polar Surface Area: 98.44 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true