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1021859-29-9 molecular structure
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6-bromo-1-methyl-1H-indazole-3-carboxylic acid

ChemBase ID: 63155
Molecular Formular: C9H7BrN2O2
Molecular Mass: 255.06808
Monoisotopic Mass: 253.96908947
SMILES and InChIs

SMILES:
c1c(Br)cc2c(c(C(=O)O)nn2C)c1
Canonical SMILES:
Brc1ccc2c(c1)n(C)nc2C(=O)O
InChI:
InChI=1S/C9H7BrN2O2/c1-12-7-4-5(10)2-3-6(7)8(11-12)9(13)14/h2-4H,1H3,(H,13,14)
InChIKey:
OPJAPPYKVWTEQM-UHFFFAOYSA-N

Cite this record

CBID:63155 http://www.chembase.cn/molecule-63155.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
6-bromo-1-methyl-1H-indazole-3-carboxylic acid
IUPAC Traditional name
6-bromo-1-methylindazole-3-carboxylic acid
Synonyms
6-Bromo-1-methyl-1H-indazole-3-carboxylic acid
CAS Number
1021859-29-9
MDL Number
MFCD15071436
PubChem SID
162028894
PubChem CID
66521730

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Matrix Scientific
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Data Source Data ID
PubChem 66521730 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 3.117313  H Acceptors
H Donor LogD (pH = 5.5) -0.12253019 
LogD (pH = 7.4) -1.2267454  Log P 2.2321696 
Molar Refractivity 65.7961 cm3 Polarizability 21.593962 Å3
Polar Surface Area 55.12 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Safety Information Product Information Bioassay(PubChem)
Storage Warning
IRRITANT expand Show data source
MSDS Link
Download expand Show data source
TSCA Listed
false expand Show data source
Purity
>95% expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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