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70052-12-9 molecular structure
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2,5-diamino-2-(difluoromethyl)pentanoic acid

ChemBase ID: 127229
Molecular Formular: C6H12F2N2O2
Molecular Mass: 182.1684864
Monoisotopic Mass: 182.08668407
SMILES and InChIs

SMILES:
FC(F)C(N)(C(=O)O)CCCN
Canonical SMILES:
NCCCC(C(=O)O)(C(F)F)N
InChI:
InChI=1S/C6H12F2N2O2/c7-4(8)6(10,5(11)12)2-1-3-9/h4H,1-3,9-10H2,(H,11,12)
InChIKey:
VLCYCQAOQCDTCN-UHFFFAOYSA-N

Cite this record

CBID:127229 http://www.chembase.cn/molecule-127229.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
2,5-diamino-2-(difluoromethyl)pentanoic acid
IUPAC Traditional name
vaniqa
Synonyms
Eflornithine
CAS Number
70052-12-9
PubChem SID
162221551
PubChem CID
3009
CHEBI ID
41948
ATC CODE
P01CX03
D11AX16
CHEMBL
830
Chemspider ID
2902
KEGG ID
D07883
Unique Ingredient Identifier
ZQN1G5V6SR
Wikipedia Title
Eflornithine

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 2.1902723  H Acceptors
H Donor LogD (pH = 5.5) -4.6604857 
LogD (pH = 7.4) -3.131913  Log P -2.9084373 
Molar Refractivity 37.7336 cm3 Polarizability 15.039927 Å3
Polar Surface Area 89.34 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Pharmacology Properties Bioassay(PubChem)
Admin Routes
Intravenous (discontinued)
Dermal
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Bioavailability
100% (Intravenous)
Negligible (Dermal)
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Excretion
Renal expand Show data source
Half Life
8 hours expand Show data source
Metabolism
Not metabolised expand Show data source
Legal Status
Rx-only expand Show data source
Pregnancy Category
Category C for dermal cream expand Show data source
US Licence
Eflornithine expand Show data source
EU Licence
Vaniqa expand Show data source

DETAILS

DETAILS

Wikipedia Wikipedia

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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