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52024-29-0 molecular structure
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4-(5-isothiocyanatopyridin-2-yl)morpholine

ChemBase ID: 101114
Molecular Formular: C10H11N3OS
Molecular Mass: 221.27884
Monoisotopic Mass: 221.06228299
SMILES and InChIs

SMILES:
c1(N2CCOCC2)ncc(N=C=S)cc1
Canonical SMILES:
S=C=Nc1ccc(nc1)N1CCOCC1
InChI:
InChI=1S/C10H11N3OS/c15-8-12-9-1-2-10(11-7-9)13-3-5-14-6-4-13/h1-2,7H,3-6H2
InChIKey:
VLZWMPRZGPULIU-UHFFFAOYSA-N

Cite this record

CBID:101114 http://www.chembase.cn/molecule-101114.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
4-(5-isothiocyanatopyridin-2-yl)morpholine
IUPAC Traditional name
4-(5-isothiocyanatopyridin-2-yl)morpholine
Synonyms
6-morpholino-3-pyridinyl isothiocyanate
CAS Number
52024-29-0
MDL Number
MFCD03086114
PubChem SID
162087875
PubChem CID
2776464

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Maybridge
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Data Source Data ID
PubChem 2776464 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 2.2070382  LogD (pH = 7.4) 2.2606678 
Log P 2.2613995  Molar Refractivity 64.7806 cm3
Polarizability 23.594217 Å3 Polar Surface Area 37.72 Å2
Rotatable Bonds Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Product Information Bioassay(PubChem)
Purity
97% expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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