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402825-02-9 molecular structure
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ethyl (2R)-2-amino-4-cyclohexylbutanoate hydrochloride

ChemBase ID: 156508
Molecular Formular: C12H24ClNO2
Molecular Mass: 249.77746
Monoisotopic Mass: 249.14955669
SMILES and InChIs

SMILES:
CCOC(=O)[C@@H](CCC1CCCCC1)N.Cl
Canonical SMILES:
CCOC(=O)[C@@H](CCC1CCCCC1)N.Cl
InChI:
InChI=1S/C12H23NO2.ClH/c1-2-15-12(14)11(13)9-8-10-6-4-3-5-7-10;/h10-11H,2-9,13H2,1H3;1H/t11-;/m1./s1
InChIKey:
GPPVARHUGJVMMH-RFVHGSKJSA-N

Cite this record

CBID:156508 http://www.chembase.cn/molecule-156508.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
ethyl (2R)-2-amino-4-cyclohexylbutanoate hydrochloride
IUPAC Traditional name
ethyl (2R)-2-amino-4-cyclohexylbutanoate hydrochloride
Synonyms
(-)-Ethyl (R)-2-amino-4-cyclohexylbutyrate hydrochloride
(-)-(R)-2-氨基-4-环己基丁酸乙酯 盐酸盐
CAS Number
402825-02-9
MDL Number
MFCD03095475
Beilstein Number
9440893
PubChem SID
162250645
24887337
PubChem CID
66842937

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Sigma Aldrich
78706 external link Add to cart Please log in.
Data Source Data ID
PubChem 66842937 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 0.62010694  LogD (pH = 7.4) 2.1931324 
Log P 2.4926496  Molar Refractivity 60.2904 cm3
Polarizability 24.392563 Å3 Polar Surface Area 52.32 Å2
Rotatable Bonds Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Safety Information Product Information Bioassay(PubChem)
MSDS Link
Download expand Show data source
German water hazard class
3 expand Show data source
Personal Protective Equipment
Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter expand Show data source
Purity
≥98.0% (TLC) expand Show data source
Optical Purity
enantiomeric ratio: ≥99:1 (HPLC) expand Show data source
Empirical Formula (Hill Notation)
C12H23NO2 · HCl expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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