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347174-05-4 molecular structure
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ethyl 3-amino-4-(cyclohexylamino)benzoate

ChemBase ID: 49735
Molecular Formular: C15H22N2O2
Molecular Mass: 262.34738
Monoisotopic Mass: 262.16812795
SMILES and InChIs

SMILES:
C(=O)(c1cc(c(NC2CCCCC2)cc1)N)OCC
Canonical SMILES:
CCOC(=O)c1ccc(c(c1)N)NC1CCCCC1
InChI:
InChI=1S/C15H22N2O2/c1-2-19-15(18)11-8-9-14(13(16)10-11)17-12-6-4-3-5-7-12/h8-10,12,17H,2-7,16H2,1H3
InChIKey:
UJHBVMHOBZBWMX-UHFFFAOYSA-N

Cite this record

CBID:49735 http://www.chembase.cn/molecule-49735.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
ethyl 3-amino-4-(cyclohexylamino)benzoate
IUPAC Traditional name
ethyl 3-amino-4-(cyclohexylamino)benzoate
Synonyms
Ethyl 3-amino-4-(cyclohexylamino)benzoate
Ferrostatin-1 (Fer-1)
CAS Number
347174-05-4
MDL Number
MFCD08072959
PubChem SID
162054498
PubChem CID
4068248

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 4068248 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 19.708387  H Acceptors
H Donor LogD (pH = 5.5) 2.769158 
LogD (pH = 7.4) 2.7765582  Log P 2.7766535 
Molar Refractivity 78.7403 cm3 Polarizability 29.1877 Å3
Polar Surface Area 64.35 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Safety Information Pharmacology Properties Product Information Bioassay(PubChem)
Storage Warning
IRRITANT expand Show data source
MSDS Link
Download expand Show data source
TSCA Listed
false expand Show data source
Target
Ferroptosis expand Show data source
Salt Data
Free Base expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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