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21245-01-2 molecular structure
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pentyl 4-(dimethylamino)benzoate

ChemBase ID: 128793
Molecular Formular: C14H21NO2
Molecular Mass: 235.32204
Monoisotopic Mass: 235.15722892
SMILES and InChIs

SMILES:
O=C(OCCCCC)c1ccc(N(C)C)cc1
Canonical SMILES:
CCCCCOC(=O)c1ccc(cc1)N(C)C
InChI:
InChI=1S/C14H21NO2/c1-4-5-6-11-17-14(16)12-7-9-13(10-8-12)15(2)3/h7-10H,4-6,11H2,1-3H3
InChIKey:
LXTZRIBXKVRLOA-UHFFFAOYSA-N

Cite this record

CBID:128793 http://www.chembase.cn/molecule-128793.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
pentyl 4-(dimethylamino)benzoate
IUPAC Traditional name
padimate
Synonyms
isoamyl dimethyl PABA
Escalol 506, 4-dimethylaminobenzoic acid isopentyl ester
Padimate A
CAS Number
21245-01-2
PubChem SID
162223097
PubChem CID
26890
Chemspider ID
25047
Wikipedia Title
Padimate_A

DATA SOURCES

DATA SOURCES

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Data Source Data ID Price

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 3.8521361  LogD (pH = 7.4) 3.8532205 
Log P 3.8532343  Molar Refractivity 70.9865 cm3
Polarizability 26.935041 Å3 Polar Surface Area 29.54 Å2
Rotatable Bonds Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Bioassay(PubChem)
Melting Point
<25 °C expand Show data source

DETAILS

DETAILS

Wikipedia Wikipedia

REFERENCES

REFERENCES

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PATENTS

PATENTS

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