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332855-88-6 molecular structure
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(5S)-5-methyl-5-phenyl-3-(phenylamino)imidazolidine-2,4-dione

ChemBase ID: 157152
Molecular Formular: C16H15N3O2
Molecular Mass: 281.3092
Monoisotopic Mass: 281.11642674
SMILES and InChIs

SMILES:
C[C@@]1(C(=O)N(C(=O)N1)Nc1ccccc1)c1ccccc1
Canonical SMILES:
O=C1N[C@@](C(=O)N1Nc1ccccc1)(C)c1ccccc1
InChI:
InChI=1S/C16H15N3O2/c1-16(12-8-4-2-5-9-12)14(20)19(15(21)17-16)18-13-10-6-3-7-11-13/h2-11,18H,1H3,(H,17,21)/t16-/m0/s1
InChIKey:
KTUBSXMBPVHJQY-INIZCTEOSA-N

Cite this record

CBID:157152 http://www.chembase.cn/molecule-157152.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
(5S)-5-methyl-5-phenyl-3-(phenylamino)imidazolidine-2,4-dione
IUPAC Traditional name
(5S)-5-methyl-5-phenyl-3-(phenylamino)imidazolidine-2,4-dione
Synonyms
(5S)-5-Methyl-5-phenyl-3-(phenylamino)-2,4-imidazolidinedione
Fenamidone Metabolite
(S)-3-Anilino-5-methyl-5-phenylimidazolidine-2,4-dione
(5S)-5-甲基-5-苯基-3-(苯氨基)-2,4-咪唑啉二酮
咪唑菌酮代谢物
(S)-3-苯氨-5-甲基-5-苯基咪唑啉-2,4-二酮
CAS Number
332855-88-6
MDL Number
MFCD09037341
PubChem SID
24861001
162251289
PubChem CID
16212234

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Sigma Aldrich
34183 external link Add to cart Please log in.
Data Source Data ID
PubChem 16212234 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 10.936631  H Acceptors
H Donor LogD (pH = 5.5) 3.0211763 
LogD (pH = 7.4) 3.021053  Log P 3.021178 
Molar Refractivity 79.7979 cm3 Polarizability 30.107908 Å3
Polar Surface Area 61.44 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Safety Information Product Information Bioassay(PubChem)
MSDS Link
Download expand Show data source
German water hazard class
3 expand Show data source
Personal Protective Equipment
Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter expand Show data source
Grade
PESTANAL®, analytical standard expand Show data source
Empirical Formula (Hill Notation)
C16H15N3O2 expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich
Sigma Aldrich - 34183 external link
Legal Information
PESTANAL is a registered trademark of Sigma-Aldrich Laborchemikalien GmbH

REFERENCES

REFERENCES

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PATENTS

PATENTS

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