calcium trihydrate bis(naphthalen-1-yl hydrogen phosphate)

• ChemBase ID: 145016
• Molecular Formular: C20H22CaO11P2
• Molecular Mass: 540.407602
• Monoisotopic Mass: 540.02632576
• SMILES: c1ccc2c(c1)cccc2OP(=O)(O)[O-].c1ccc2c(c1)cccc2OP(=O)(O)[O-].O.O.O.[Ca+2]
• Canonical SMILES: [O-]P(=O)(Oc1cccc2c1cccc2)O.[O-]P(=O)(Oc1cccc2c1cccc2)O.O.O.O.[Ca+2]
• InChI: InChI=1S/2C10H9O4P.Ca.3H2O/c2*11-15(12,13)14-10-7-3-5-8-4-1-2-6-9(8)10;;;;/h2*1-7H,(H2,11,12,13);;3*1H2/q;;+2;;;/p-2
• InChIKey: ISLPOEWLFYKMBM-UHFFFAOYSA-L

NAMES AND DATABASE IDS

Names

• IUPAC name: calcium trihydrate bis(naphthalen-1-yl hydrogen phosphate)
• IUPAC Traditional name: calcium trihydrate bis(naphthalen-1-yl hydrogen phosphate)
• Synonyms: 1-Naphthyl phosphate calcium salt trihydrate; 1-萘基磷酸酯 钙盐 三水合物

Database IDs

• CAS Number: 57775-19-6
• MDL Number: MFCD20486791
• PubChem SID: 24855826; 162239226
• PubChem CID: 16211745

CALCULATED PROPERTIES

• Acid pKa: 1.7687037
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.3771822
• LogD (pH = 7.4): -1.1169077
• Log P: 2.0052922
• Molar Refractivity: 54.2403 cm^3
• Polarizability: 22.559288 Å^3
• Polar Surface Area: 69.59 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Melting Point: 192-193 °C(lit.)

Safety Information

• German water hazard class: 3
• Personal Protective Equipment: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter
• Storage Temperature: 2-8°C

Product Information

• Purity: 97%
• Linear Formula: [C10H7OP(O)(OH)O]2Ca · 3H2O

DETAILS

Sigma Aldrich - 261637

Packaging
5 g in glass bottle