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885271-25-0 molecular structure
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methyl 3-iodo-1H-indazole-5-carboxylate

ChemBase ID: 63149
Molecular Formular: C9H7IN2O2
Molecular Mass: 302.06855
Monoisotopic Mass: 301.95522547
SMILES and InChIs

SMILES:
c12c(ccc(c1)C(=O)OC)[nH]nc2I
Canonical SMILES:
COC(=O)c1ccc2c(c1)c(I)n[nH]2
InChI:
InChI=1S/C9H7IN2O2/c1-14-9(13)5-2-3-7-6(4-5)8(10)12-11-7/h2-4H,1H3,(H,11,12)
InChIKey:
JQHYEHRKSDHNFC-UHFFFAOYSA-N

Cite this record

CBID:63149 http://www.chembase.cn/molecule-63149.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
methyl 3-iodo-1H-indazole-5-carboxylate
IUPAC Traditional name
methyl 3-iodo-1H-indazole-5-carboxylate
Synonyms
Methyl 3-iodoindazole-5-carboxylate
3-Iodo-5-(methoxycarbonyl)-1H-indazole
Methyl 3-iodo-1H-indazole-5-carboxylate
3-IODO-1H-INDAZOLE-5-CARBOXYLIC ACID METHYL ESTER
CAS Number
885271-25-0
MDL Number
MFCD06739144
PubChem SID
162028888
PubChem CID
24728589

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 9.5911255  H Acceptors
H Donor LogD (pH = 5.5) 2.2612822 
LogD (pH = 7.4) 2.2585974  Log P 2.2613168 
Molar Refractivity 61.169 cm3 Polarizability 24.32914 Å3
Polar Surface Area 54.98 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Safety Information Product Information Bioassay(PubChem)
Storage Warning
IRRITANT expand Show data source
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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