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61253-80-3 molecular structure
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(3aS,6aR)-1,3-dibenzyl-hexahydro-1H-selenopheno[3,4-d]imidazolidine-2,4-dione

ChemBase ID: 166892
Molecular Formular: C19H18N2O2Se
Molecular Mass: 385.31842
Monoisotopic Mass: 386.05334883
SMILES and InChIs

SMILES:
[C@H]12[C@H](N(C(=O)N1Cc1ccccc1)Cc1ccccc1)C(=O)[Se]C2
Canonical SMILES:
O=C1[Se]C[C@H]2[C@@H]1N(Cc1ccccc1)C(=O)N2Cc1ccccc1
InChI:
InChI=1S/C19H18N2O2Se/c22-18-17-16(13-24-18)20(11-14-7-3-1-4-8-14)19(23)21(17)12-15-9-5-2-6-10-15/h1-10,16-17H,11-13H2/t16-,17-/m0/s1
InChIKey:
IAJPFDYWPZACHY-IRXDYDNUSA-N

Cite this record

CBID:166892 http://www.chembase.cn/molecule-166892.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
(3aS,6aR)-1,3-dibenzyl-hexahydro-1H-selenopheno[3,4-d]imidazolidine-2,4-dione
IUPAC Traditional name
(3aS,6aR)-1,3-dibenzyl-dihydro-3aH-selenopheno[3,4-d]imidazolidine-2,4-dione
Synonyms
cis-(+)-Tetrahydro-1,3-bis(phenylmethyl)-1H-selenolo[3,4-d]imidazole-2,4-dione
(3aS, 4aR)-1,3-Dibenzyldihydro-1H-selenolo[3,4-d]imidazole-2,4-(3H,3aH)dione
CAS Number
61253-80-3
PubChem SID
162261025
PubChem CID
45038946

DATA SOURCES

DATA SOURCES

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Data Source Data ID
TRC D417423 external link Add to cart
PubChem 45038946 external link
Data Source Data ID Price
TRC
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Data Source Data ID
PubChem 45038946 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 2.6653  LogD (pH = 7.4) 2.6653 
Log P 2.6653  Molar Refractivity 100.1061 cm3
Polarizability 33.485806 Å3 Polar Surface Area 40.62 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
Ethyl Acetate expand Show data source
Apperance
Off-White Solid expand Show data source
MSDS Link
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Certificate of Analysis
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DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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