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954239-25-9 molecular structure
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methyl 6-(benzyloxy)-1H-indazole-3-carboxylate

ChemBase ID: 799712
Molecular Formular: C16H14N2O3
Molecular Mass: 282.29396
Monoisotopic Mass: 282.10044232
SMILES and InChIs

SMILES:
c1(n[nH]c2cc(ccc12)OCc1ccccc1)C(=O)OC
Canonical SMILES:
COC(=O)c1n[nH]c2c1ccc(c2)OCc1ccccc1
InChI:
InChI=1S/C16H14N2O3/c1-20-16(19)15-13-8-7-12(9-14(13)17-18-15)21-10-11-5-3-2-4-6-11/h2-9H,10H2,1H3,(H,17,18)
InChIKey:
ZYSXQIRRNPDQLS-UHFFFAOYSA-N

Cite this record

CBID:799712 http://www.chembase.cn/molecule-799712.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
methyl 6-(benzyloxy)-1H-indazole-3-carboxylate
IUPAC Traditional name
methyl 6-(benzyloxy)-1H-indazole-3-carboxylate
Synonyms
6-Benzyloxy-1H-indazole-3-carboxylic acid methyl ester
CAS Number
954239-25-9

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
A&J Pharmtech AJA-O14677 external link Add to cart
Data Source Data ID Price
A&J Pharmtech
AJA-O14677 external link Add to cart Please log in.
Data Source Data ID

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 9.405697  H Acceptors
H Donor LogD (pH = 5.5) 3.0523841 
LogD (pH = 7.4) 3.0482762  Log P 3.0524368 
Molar Refractivity 78.8022 cm3 Polarizability 31.184004 Å3
Polar Surface Area 64.21 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Bioassay(PubChem)

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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