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885272-68-4 molecular structure
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5-(3,6-dihydro-2H-pyran-4-yl)-1H-indazole

ChemBase ID: 813021
Molecular Formular: C12H12N2O
Molecular Mass: 200.23648
Monoisotopic Mass: 200.09496301
SMILES and InChIs

SMILES:
c1n[nH]c2ccc(cc12)C1=CCOCC1
Canonical SMILES:
O1CCC(=CC1)c1ccc2c(c1)cn[nH]2
InChI:
InChI=1S/C12H12N2O/c1-2-12-11(8-13-14-12)7-10(1)9-3-5-15-6-4-9/h1-3,7-8H,4-6H2,(H,13,14)
InChIKey:
HMDBUZNHQZCUAA-UHFFFAOYSA-N

Cite this record

CBID:813021 http://www.chembase.cn/molecule-813021.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
5-(3,6-dihydro-2H-pyran-4-yl)-1H-indazole
IUPAC Traditional name
5-(3,6-dihydro-2H-pyran-4-yl)-1H-indazole
Synonyms
5-(3,6-DIHYDRO-2H-PYRAN-4-YL)-1H-INDAZOLE
CAS Number
885272-68-4

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
A&J Pharmtech AJA-O33834 external link Add to cart
Data Source Data ID Price
A&J Pharmtech
AJA-O33834 external link Add to cart Please log in.
Data Source Data ID

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 12.149664  H Acceptors
H Donor LogD (pH = 5.5) 1.6078409 
LogD (pH = 7.4) 1.607854  Log P 1.6078619 
Molar Refractivity 60.5092 cm3 Polarizability 23.669035 Å3
Polar Surface Area 37.91 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Product Information Bioassay(PubChem)
Purity
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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