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MFCD17480368 molecular structure
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tert-butyl 3-(4-bromo-1H-pyrazol-1-yl)azetidine-1-carboxylate

ChemBase ID: 270291
Molecular Formular: C11H16BrN3O2
Molecular Mass: 302.16764
Monoisotopic Mass: 301.04258877
SMILES and InChIs

SMILES:
n1(C2CN(C(=O)OC(C)(C)C)C2)ncc(c1)Br
Canonical SMILES:
O=C(N1CC(C1)n1ncc(c1)Br)OC(C)(C)C
InChI:
InChI=1S/C11H16BrN3O2/c1-11(2,3)17-10(16)14-6-9(7-14)15-5-8(12)4-13-15/h4-5,9H,6-7H2,1-3H3
InChIKey:
DYBIXDJMIONIDX-UHFFFAOYSA-N

Cite this record

CBID:270291 http://www.chembase.cn/molecule-270291.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
tert-butyl 3-(4-bromo-1H-pyrazol-1-yl)azetidine-1-carboxylate
IUPAC Traditional name
tert-butyl 3-(4-bromopyrazol-1-yl)azetidine-1-carboxylate
Synonyms
tert-butyl 3-(4-bromo-1H-pyrazol-1-yl)azetidine-1-carboxylate
MDL Number
MFCD17480368
PubChem SID
164326201
PubChem CID
50986398

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Enamine
EN300-69095 external link Add to cart Please log in.
Data Source Data ID
PubChem 50986398 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 1.9768696  LogD (pH = 7.4) 1.97689 
Log P 1.9768903  Molar Refractivity 78.0049 cm3
Polarizability 25.988674 Å3 Polar Surface Area 47.36 Å2
Rotatable Bonds Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Product Information Bioassay(PubChem)
Hydrophobicity(logP)
2.732 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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