[(5-bromo-4-chloro-1H-indol-3-yl)oxy]phosphonic acid potassium

• ChemBase ID: 155162
• Molecular Formular: C8H6BrClKNO4P
• Molecular Mass: 365.566601
• Monoisotopic Mass: 363.85434067
• SMILES: c1cc(c(c2c1[nH]cc2OP(=O)(O)O)Cl)Br.[K]
• Canonical SMILES: Clc1c(Br)ccc2c1c(c[nH]2)OP(=O)(O)O.[K]
• InChI: InChI=1S/C8H6BrClNO4P.K/c9-4-1-2-5-7(8(4)10)6(3-11-5)15-16(12,13)14;/h1-3,11H,(H2,12,13,14)
• InChIKey: FVTQASJEJKYYCC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [(5-bromo-4-chloro-1H-indol-3-yl)oxy]phosphonic acid potassium
• IUPAC Traditional name: (5-bromo-4-chloro-1H-indol-3-yl)oxyphosphonic acid potassium
• Synonyms: BCIP®; X-phosphate dipotassium salt; 5-Bromo-4-chloro-3-indolyl phosphate dipotassium salt; 5-溴-4-氯-3-吲哚磷酸 二钾盐

Database IDs

• CAS Number: 102185-49-9
• MDL Number: MFCD00080893
• PubChem SID: 162249300
• PubChem CID: 45052378

CALCULATED PROPERTIES

• Acid pKa: 1.726015
• H Acceptors: 3
• H Donor: 3
• LogD (pH = 5.5): 0.10124553
• LogD (pH = 7.4): -0.6621499
• Log P: 2.4873745
• Molar Refractivity: 62.4259 cm^3
• Polarizability: 25.400608 Å^3
• Polar Surface Area: 82.55 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• German water hazard class: 1
• Storage Temperature: -20°C

Product Information

• Linear Formula: C8H4BrClNO4PK2

DETAILS

Sigma Aldrich - B6274

Substrates
Histochemical substrate for alkaline phosphatase.
Legal Information
BCIP is a registered trademark of Sigma-Aldrich Co. LLC