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102185-49-9 molecular structure
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[(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 and InChIs

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

Cite this record

CBID:155162 http://www.chembase.cn/molecule-155162.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
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
CAS Number
102185-49-9
MDL Number
MFCD00080893
PubChem SID
162249300
PubChem CID
45052378

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Sigma Aldrich
B6274 external link Add to cart Please log in.
Data Source Data ID
PubChem 45052378 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 1.726015  H Acceptors
H Donor LogD (pH = 5.5) 0.10124553 
LogD (pH = 7.4) -0.6621499  Log P 2.4873745 
Molar Refractivity 62.4259 cm3 Polarizability 25.400608 Å3
Polar Surface Area 82.55 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Safety Information Product Information Bioassay(PubChem)
MSDS Link
Download expand Show data source
German water hazard class
1 expand Show data source
Storage Temperature
-20°C expand Show data source
Linear Formula
C8H4BrClNO4PK2 expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich
Sigma Aldrich - B6274 external link
Substrates
Histochemical substrate for alkaline phosphatase.
Legal Information
BCIP is a registered trademark of Sigma-Aldrich Co. LLC

REFERENCES

REFERENCES

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PATENTS

PATENTS

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