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147402-53-7 molecular structure
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3-methyl-5-[(2S)-1-methylpyrrolidin-2-yl]-1,2-oxazole

ChemBase ID: 125580
Molecular Formular: C9H14N2O
Molecular Mass: 166.22026
Monoisotopic Mass: 166.11061308
SMILES and InChIs

SMILES:
Cc1noc(c1)[C@@H]1CCCN1C
Canonical SMILES:
CN1CCC[C@H]1c1onc(c1)C
InChI:
InChI=1S/C9H14N2O/c1-7-6-9(12-10-7)8-4-3-5-11(8)2/h6,8H,3-5H2,1-2H3/t8-/m0/s1
InChIKey:
ILLGYRJAYAAAEW-QMMMGPOBSA-N

Cite this record

CBID:125580 http://www.chembase.cn/molecule-125580.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
3-methyl-5-[(2S)-1-methylpyrrolidin-2-yl]-1,2-oxazole
IUPAC Traditional name
3-methyl-5-[(2S)-1-methylpyrrolidin-2-yl]-1,2-oxazole
Synonyms
ABT-418
CAS Number
147402-53-7
PubChem SID
162219930
PubChem CID
119380
CHEMBL
274525
Chemspider ID
106627
Wikipedia Title
ABT-418

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) -1.9287518  LogD (pH = 7.4) -0.15744549 
Log P 0.7961238  Molar Refractivity 47.7229 cm3
Polarizability 18.074957 Å3 Polar Surface Area 29.27 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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INTERNET

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