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140898-91-5 molecular structure
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hexyl 5-amino-4-oxopentanoate hydrochloride

ChemBase ID: 78469
Molecular Formular: C11H22ClNO3
Molecular Mass: 251.75028
Monoisotopic Mass: 251.12882125
SMILES and InChIs

SMILES:
NCC(=O)CCC(=O)OCCCCCC.Cl
Canonical SMILES:
CCCCCCOC(=O)CCC(=O)CN.Cl
InChI:
InChI=1S/C11H21NO3.ClH/c1-2-3-4-5-8-15-11(14)7-6-10(13)9-12;/h2-9,12H2,1H3;1H
InChIKey:
LZYXPFZBAZTOCH-UHFFFAOYSA-N

Cite this record

CBID:78469 http://www.chembase.cn/molecule-78469.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
hexyl 5-amino-4-oxopentanoate hydrochloride
IUPAC Traditional name
hexyl 5-amino-4-oxopentanoate hydrochloride
Synonyms
5-Aminolevulinic acid hexylester hydrochloride
Hexyl 5-amino-4-oxopentanoate hydrochloride
CAS Number
140898-91-5
MDL Number
MFCD03695491
PubChem SID
162043236
PubChem CID
6433082

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Apollo Scientific
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Data Source Data ID
PubChem 6433082 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 16.106749  H Acceptors
H Donor LogD (pH = 5.5) -0.8910192 
LogD (pH = 7.4) 0.79681027  Log P 1.3659431 
Molar Refractivity 58.2925 cm3 Polarizability 23.36339 Å3
Polar Surface Area 69.39 Å2 Rotatable Bonds 10 
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Safety Information Bioassay(PubChem)
Storage Warning
Irritant/Hygroscopic/Light Sensitive/Keep Cold under -15C expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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