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499190-16-8 molecular structure
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6-bromo-3-chloropyrazolo[1,5-a]pyrimidine-2-carboxylic acid

ChemBase ID: 37981
Molecular Formular: C7H3BrClN3O2
Molecular Mass: 276.47462
Monoisotopic Mass: 274.90971603
SMILES and InChIs

SMILES:
c12n(nc(c1Cl)C(=O)O)cc(cn2)Br
Canonical SMILES:
Brc1cnc2n(c1)nc(c2Cl)C(=O)O
InChI:
InChI=1S/C7H3BrClN3O2/c8-3-1-10-6-4(9)5(7(13)14)11-12(6)2-3/h1-2H,(H,13,14)
InChIKey:
SJPCXFJYCLTDKK-UHFFFAOYSA-N

Cite this record

CBID:37981 http://www.chembase.cn/molecule-37981.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
6-bromo-3-chloropyrazolo[1,5-a]pyrimidine-2-carboxylic acid
IUPAC Traditional name
6-bromo-3-chloropyrazolo[1,5-a]pyrimidine-2-carboxylic acid
Synonyms
6-Bromo-3-chloropyrazolo[1,5-a]pyrimidine-2-carboxylic acid
CAS Number
499190-16-8
MDL Number
MFCD00297265
PubChem SID
161001288
PubChem CID
3517850

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 3517850 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 2.998327  H Acceptors
H Donor LogD (pH = 5.5) -0.39495367 
LogD (pH = 7.4) -1.4055943  Log P 2.0692031 
Molar Refractivity 63.0854 cm3 Polarizability 19.943836 Å3
Polar Surface Area 67.49 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Safety Information Bioassay(PubChem)
Storage Warning
IRRITANT expand Show data source
MSDS Link
Download expand Show data source
TSCA Listed
false expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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