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1081-04-5 molecular structure
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ethyl 5-bromo-2H-indazole-3-carboxylate

ChemBase ID: 275034
Molecular Formular: C10H9BrN2O2
Molecular Mass: 269.09466
Monoisotopic Mass: 267.98473954
SMILES and InChIs

SMILES:
c1(c2c(n[nH]1)ccc(c2)Br)C(=O)OCC
Canonical SMILES:
CCOC(=O)c1[nH]nc2c1cc(Br)cc2
InChI:
InChI=1S/C10H9BrN2O2/c1-2-15-10(14)9-7-5-6(11)3-4-8(7)12-13-9/h3-5H,2H2,1H3,(H,12,13)
InChIKey:
DKVWLGFTRAWGAD-UHFFFAOYSA-N

Cite this record

CBID:275034 http://www.chembase.cn/molecule-275034.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
ethyl 5-bromo-2H-indazole-3-carboxylate
ethyl 5-bromo-1H-indazole-3-carboxylate
IUPAC Traditional name
ethyl 5-bromo-2H-indazole-3-carboxylate
ethyl 5-bromo-1H-indazole-3-carboxylate
Synonyms
ethyl 5-bromo-2H-indazole-3-carboxylate
ETHYL 5-BROMO-1H-INDAZOLE-3-CARBOXYLATE
CAS Number
1081-04-5
MDL Number
MFCD05663980
PubChem SID
164330944
PubChem CID
12689364

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 12689364 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 9.38415  H Acceptors
H Donor LogD (pH = 5.5) 2.6111403 
LogD (pH = 7.4) 2.6068244  Log P 2.6111956 
Molar Refractivity 60.0978 cm3 Polarizability 23.71644 Å3
Polar Surface Area 54.98 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Product Information Bioassay(PubChem)
Melting Point
231 - 233°C expand Show data source
Hydrophobicity(logP)
3.453 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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