calcium naphthalen-1-yl phosphate

• ChemBase ID: 110627
• Molecular Formular: C10H7CaO4P
• Molecular Mass: 262.211941
• Monoisotopic Mass: 261.97078631
• SMILES: [Ca+2].[O-]P(=O)([O-])Oc1c2ccccc2ccc1
• Canonical SMILES: [O-]P(=O)(Oc1cccc2c1cccc2)[O-].[Ca+2]
• InChI: InChI=1S/C10H9O4P.Ca/c11-15(12,13)14-10-7-3-5-8-4-1-2-6-9(8)10;/h1-7H,(H2,11,12,13);/q;+2/p-2
• InChIKey: JHWQTXKKDJLMPZ-UHFFFAOYSA-L

NAMES AND DATABASE IDS

Names

• IUPAC name: calcium naphthalen-1-yl phosphate
• IUPAC Traditional name: calcium(2+) naphthalen-1-yl phosphate
• Synonyms: CALCIUM α-NAPHTHYLPHOSPHATE

Database IDs

• CAS Number: 70675-10-4
• PubChem SID: 162096018
• PubChem CID: 116791

CALCULATED PROPERTIES

• Acid pKa: 1.7687037
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): -0.3771822
• LogD (pH = 7.4): -1.1169077
• Log P: 2.0052922
• Molar Refractivity: 53.1186 cm^3
• Polarizability: 22.449516 Å^3
• Polar Surface Area: 72.42 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

DETAILS

MP Biomedicals - 05215766

MP Biomedicals Rare Chemical collection