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60719-82-6 molecular structure
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1-(4-chlorophenyl)-2-methylpropan-2-yl 2-aminopropanoate

ChemBase ID: 130319
Molecular Formular: C13H18ClNO2
Molecular Mass: 255.74052
Monoisotopic Mass: 255.1026065
SMILES and InChIs

SMILES:
Clc1ccc(cc1)CC(OC(=O)C(N)C)(C)C
Canonical SMILES:
CC(C(=O)OC(Cc1ccc(cc1)Cl)(C)C)N
InChI:
InChI=1S/C13H18ClNO2/c1-9(15)12(16)17-13(2,3)8-10-4-6-11(14)7-5-10/h4-7,9H,8,15H2,1-3H3
InChIKey:
FZSPJBYOKQPKCD-UHFFFAOYSA-N

Cite this record

CBID:130319 http://www.chembase.cn/molecule-130319.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
1-(4-chlorophenyl)-2-methylpropan-2-yl 2-aminopropanoate
IUPAC Traditional name
alaproclate
Synonyms
Alaproclate
CAS Number
60719-82-6
PubChem SID
162224598
PubChem CID
2081
ATC CODE
N06AB07
CHEMBL
36591
Chemspider ID
1997
KEGG ID
D02787
Unique Ingredient Identifier
C4R42570ZO
Wikipedia Title
Alaproclate

DATA SOURCES

DATA SOURCES

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CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 1.0634214  LogD (pH = 7.4) 2.6103787 
Log P 2.8815134  Molar Refractivity 68.4958 cm3
Polarizability 27.372486 Å3 Polar Surface Area 52.32 Å2
Rotatable Bonds Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Pharmacology Properties Bioassay(PubChem)
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DETAILS

DETAILS

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REFERENCES

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