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885523-08-0 molecular structure
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6-bromo-1H-indazole-4-carboxylic acid

ChemBase ID: 69315
Molecular Formular: C8H5BrN2O2
Molecular Mass: 241.0415
Monoisotopic Mass: 239.95343941
SMILES and InChIs

SMILES:
[nH]1ncc2c(cc(cc12)Br)C(=O)O
Canonical SMILES:
Brc1cc(C(=O)O)c2c(c1)[nH]nc2
InChI:
InChI=1S/C8H5BrN2O2/c9-4-1-5(8(12)13)6-3-10-11-7(6)2-4/h1-3H,(H,10,11)(H,12,13)
InChIKey:
YYONCBWTWPVWRT-UHFFFAOYSA-N

Cite this record

CBID:69315 http://www.chembase.cn/molecule-69315.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
6-bromo-1H-indazole-4-carboxylic acid
IUPAC Traditional name
6-bromo-1H-indazole-4-carboxylic acid
Synonyms
6-BROMO-(1H)INDAZOLE-4-CARBOXYLIC ACID
6-Bromo-1H-indazole-4-carboxylic acid
CAS Number
885523-08-0
MDL Number
MFCD07368215
PubChem SID
162035042
PubChem CID
24728838

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 3.5384004  H Acceptors
H Donor LogD (pH = 5.5) -0.23242776 
LogD (pH = 7.4) -1.6410171  Log P 1.7226433 
Molar Refractivity 50.9521 cm3 Polarizability 19.848743 Å3
Polar Surface Area 65.98 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
98% expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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