disodium 1H-indol-3-yl phosphate

• ChemBase ID: 104024
• Molecular Formular: C8H6NNa2O4P
• Molecular Mass: 257.090841
• Monoisotopic Mass: 256.98298287
• SMILES: [Na+].[Na+].[O-]P(=O)([O-])Oc1c[nH]c2c1cccc2
• Canonical SMILES: [O-]P(=O)(Oc1c[nH]c2c1cccc2)[O-].[Na+].[Na+]
• InChI: InChI=1S/C8H8NO4P.2Na/c10-14(11,12)13-8-5-9-7-4-2-1-3-6(7)8;;/h1-5,9H,(H2,10,11,12);;/q;2*+1/p-2
• InChIKey: WCSKWBKPKXJWEG-UHFFFAOYSA-L

NAMES AND DATABASE IDS

Names

• IUPAC name: disodium 1H-indol-3-yl phosphate
• IUPAC Traditional name: disodium 1H-indol-3-yl phosphate; dipotassium 1H-indol-3-yl phosphate
• Synonyms: 3-Indoxyl phosphate disodium salt; Indoxyl phosphate disodium salt; IP, Na₂; Disodium 3-indoxyl phosphate; 3-INDOXYL PHOSPHATE; 3-Indolyl Phosphate Disodium Salt; 3-Indoxyl Phosphate, Di-Sodium Salt

Database IDs

• CAS Number: 3318-43-2
• EC Number: 222-014-8
• MDL Number: MFCD00040646
• PubChem SID: 24896070; 162091868
• PubChem CID: 76830

CALCULATED PROPERTIES

• Acid pKa: 1.7318063
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -1.2710958
• LogD (pH = 7.4): -2.0317562
• Log P: 1.1145773
• Molar Refractivity: 47.7549 cm^3
• Polarizability: 20.192034 Å^3
• Polar Surface Area: 88.21 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Methanol; Water
• Apperance: crystalline; White to Off-White Solid
• Melting Point: >300°C dec.

Safety Information

• Storage Condition: 0°C, Desiccate, Protect from light; Hygroscopic, -20°C Freezer, Under Inert Atmosphere
• Storage Warning: Keep dry under inert atmosphere at all times - discolours rea
• German water hazard class: 3
• Personal Protective Equipment: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter
• Storage Temperature: -20°C

Product Information

• Empirical Formula (Hill Notation): C8H6NNa2O4P

DETAILS

MP Biomedicals - 02154167

(IP, Na2) Disodium salt Used for histochemical demonstration of alkaline phosphatase.

Sigma Aldrich - I5505

Substrates
Histochemical substrate for alkaline phosphatase.

Toronto Research Chemicals - I655000

A useful histochemical substrate for alkaline phosphatase.

REFERENCES

• Heyman, H. and Seligman, A.J. : J. Med. Chem., 10, 662 (1967)