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1198284-74-0 molecular structure
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tert-butyl 4-(5-chloro-1H-indazol-3-yl)piperidine-1-carboxylate

ChemBase ID: 63790
Molecular Formular: C17H22ClN3O2
Molecular Mass: 335.82848
Monoisotopic Mass: 335.14005464
SMILES and InChIs

SMILES:
C1CC(c2c3c(ccc(Cl)c3)[nH]n2)CCN1C(=O)OC(C)(C)C
Canonical SMILES:
O=C(N1CCC(CC1)c1n[nH]c2c1cc(Cl)cc2)OC(C)(C)C
InChI:
InChI=1S/C17H22ClN3O2/c1-17(2,3)23-16(22)21-8-6-11(7-9-21)15-13-10-12(18)4-5-14(13)19-20-15/h4-5,10-11H,6-9H2,1-3H3,(H,19,20)
InChIKey:
DFBFBODVZGLTNT-UHFFFAOYSA-N

Cite this record

CBID:63790 http://www.chembase.cn/molecule-63790.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
tert-butyl 4-(5-chloro-1H-indazol-3-yl)piperidine-1-carboxylate
IUPAC Traditional name
tert-butyl 4-(5-chloro-1H-indazol-3-yl)piperidine-1-carboxylate
Synonyms
tert-Butyl 4-(5-chloro-1H-indazol-3-yl)piperidine-1-carboxylate
CAS Number
1198284-74-0
MDL Number
MFCD12912623
PubChem SID
162029529
PubChem CID
49760097

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Matrix Scientific
069115 external link Add to cart Please log in.
Data Source Data ID
PubChem 49760097 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 13.328575  H Acceptors
H Donor LogD (pH = 5.5) 3.4184847 
LogD (pH = 7.4) 3.4184928  Log P 3.4184935 
Molar Refractivity 90.8961 cm3 Polarizability 36.089718 Å3
Polar Surface Area 58.22 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

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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