calcium naphthalen-2-yl phosphate

• ChemBase ID: 108142
• Molecular Formular: C10H7CaO4P
• Molecular Mass: 262.211941
• Monoisotopic Mass: 261.97078631
• SMILES: [Ca+2].[O-]P(=O)([O-])Oc1ccc2ccccc2c1
• Canonical SMILES: [O-]P(=O)(Oc1ccc2c(c1)cccc2)[O-].[Ca+2]
• InChI: InChI=1S/C10H9O4P.Ca/c11-15(12,13)14-10-6-5-8-3-1-2-4-9(8)7-10;/h1-7H,(H2,11,12,13);/q;+2/p-2
• InChIKey: MPIBXADBMJKANU-UHFFFAOYSA-L

NAMES AND DATABASE IDS

Names

• IUPAC name: calcium naphthalen-2-yl phosphate
• IUPAC Traditional name: calcium(2+) naphthalen-2-yl phosphate
• Synonyms: CALCIUM β-NAPHTHYLPHOSPHATE

Database IDs

• PubChem SID: 162106112
• PubChem CID: 6098389

CALCULATED PROPERTIES

• Acid pKa: 1.7865009
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): -0.3756417
• LogD (pH = 7.4): -1.1054822
• Log P: 2.0052922
• Molar Refractivity: 53.1186 cm^3
• Polarizability: 22.445927 Å^3
• Polar Surface Area: 72.42 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

DETAILS

MP Biomedicals - 05206223

MP Biomedicals Rare Chemical collection