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467235-26-3 molecular structure
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(3S,8aS)-3-(bromomethyl)-3-[6-(4-chlorophenoxy)hexyl]-hexahydro-1H-pyrrolo[2,1-c]morpholine-1,4-dione

ChemBase ID: 162959
Molecular Formular: C20H25BrClNO4
Molecular Mass: 458.7738
Monoisotopic Mass: 457.06554797
SMILES and InChIs

SMILES:
c1(ccc(cc1)OCCCCCC[C@]1(C(=O)N2[C@H](C(=O)O1)CCC2)CBr)Cl
Canonical SMILES:
BrC[C@@]1(CCCCCCOc2ccc(cc2)Cl)OC(=O)[C@H]2N(C1=O)CCC2
InChI:
InChI=1S/C20H25BrClNO4/c21-14-20(19(25)23-12-5-6-17(23)18(24)27-20)11-3-1-2-4-13-26-16-9-7-15(22)8-10-16/h7-10,17H,1-6,11-14H2/t17-,20+/m0/s1
InChIKey:
IHEVAFQIMLAROP-FXAWDEMLSA-N

Cite this record

CBID:162959 http://www.chembase.cn/molecule-162959.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
(3S,8aS)-3-(bromomethyl)-3-[6-(4-chlorophenoxy)hexyl]-hexahydro-1H-pyrrolo[2,1-c]morpholine-1,4-dione
IUPAC Traditional name
(3S,8aS)-3-(bromomethyl)-3-[6-(4-chlorophenoxy)hexyl]-tetrahydropyrrolo[2,1-c]morpholine-1,4-dione
Synonyms
(3S,8aS)-3-(Bromomethyl)-3-[6-(4-chlorophenoxy)hexyl]tetrahydro-1H-pyrrolo[2,1-c][1,4]oxazine-1,4(3H)-dione
3-Bromomethyl-3-[6-(4-chlorophenoxyl)-hexyl]-tetrahydropyrrolo[2,1-c][1,4]oxazine-1,4-dione
CAS Number
467235-26-3
PubChem SID
162257094
PubChem CID
29974992

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
TRC B685325 external link Add to cart
PubChem 29974992 external link
Data Source Data ID Price
TRC
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Data Source Data ID
PubChem 29974992 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 4.657046  LogD (pH = 7.4) 4.657046 
Log P 4.657046  Molar Refractivity 106.547 cm3
Polarizability 41.96094 Å3 Polar Surface Area 55.84 Å2
Rotatable Bonds Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Solubility
Chloroform expand Show data source
Dichloromethane expand Show data source
Apperance
White Solid expand Show data source
Melting Point
83-84°C expand Show data source
Storage Condition
Refrigerator expand Show data source
MSDS Link
Download expand Show data source
Certificate of Analysis
Download expand Show data source

DETAILS

DETAILS

TRC TRC

REFERENCES

REFERENCES

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PATENTS

PATENTS

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