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198283-73-7 molecular structure
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5-[(2R)-azetidin-2-ylmethoxy]-2-chloropyridine

ChemBase ID: 129728
Molecular Formular: C9H11ClN2O
Molecular Mass: 198.64944
Monoisotopic Mass: 198.05599066
SMILES and InChIs

SMILES:
C1CN[C@H]1COc1cnc(cc1)Cl
Canonical SMILES:
Clc1ccc(cn1)OC[C@H]1CCN1
InChI:
InChI=1S/C9H11ClN2O/c10-9-2-1-8(5-12-9)13-6-7-3-4-11-7/h1-2,5,7,11H,3-4,6H2/t7-/m1/s1
InChIKey:
MKTAGSRKQIGEBH-SSDOTTSWSA-N

Cite this record

CBID:129728 http://www.chembase.cn/molecule-129728.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
5-[(2R)-azetidin-2-ylmethoxy]-2-chloropyridine
IUPAC Traditional name
tebanicline
Synonyms
Tebanicline
CAS Number
198283-73-7
PubChem SID
162224017
PubChem CID
3075702
Unique Ingredient Identifier
9KX8NKV538
Wikipedia Title
Tebanicline

DATA SOURCES

DATA SOURCES

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Data Source Data ID Price

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) -2.1983206  LogD (pH = 7.4) -1.3227819 
Log P 1.0059224  Molar Refractivity 51.5214 cm3
Polarizability 20.20999 Å3 Polar Surface Area 34.15 Å2
Rotatable Bonds Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Bioassay(PubChem)

DETAILS

DETAILS

Wikipedia Wikipedia

REFERENCES

REFERENCES

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PATENTS

PATENTS

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