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157877-79-7(freebase) molecular structure
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4-{[2-(4-amino-3,5-dichlorophenyl)-2-hydroxyethyl]amino}cyclohexan-1-ol hydrochloride

ChemBase ID: 157700
Molecular Formular: C14H21Cl3N2O2
Molecular Mass: 355.68774
Monoisotopic Mass: 354.06686096
SMILES and InChIs

SMILES:
c1c(cc(c(c1Cl)N)Cl)C(CNC1CCC(CC1)O)O.Cl
Canonical SMILES:
OC(c1cc(Cl)c(c(c1)Cl)N)CNC1CCC(CC1)O.Cl
InChI:
InChI=1S/C14H20Cl2N2O2.ClH/c15-11-5-8(6-12(16)14(11)17)13(20)7-18-9-1-3-10(19)4-2-9;/h5-6,9-10,13,18-20H,1-4,7,17H2;1H
InChIKey:
AFRQOGKGWXTIAB-UHFFFAOYSA-N

Cite this record

CBID:157700 http://www.chembase.cn/molecule-157700.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
4-{[2-(4-amino-3,5-dichlorophenyl)-2-hydroxyethyl]amino}cyclohexan-1-ol hydrochloride
IUPAC Traditional name
4-{[2-(4-amino-3,5-dichlorophenyl)-2-hydroxyethyl]amino}cyclohexan-1-ol hydrochloride
Synonyms
Clencyclohexerol hydrochloride
4-[2-(4-Amino-3,5-dichlorophenyl)-2-hydroxyethylamino]cyclohexanol hydrochloride
CAS Number
157877-79-7(freebase)
MDL Number
MFCD20264921
PubChem SID
162251837
PubChem CID
71312594

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Sigma Aldrich
35399 external link Add to cart Please log in.
Data Source Data ID
PubChem 71312594 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 14.035718  H Acceptors
H Donor LogD (pH = 5.5) -1.4805537 
LogD (pH = 7.4) -0.3885179  Log P 1.6929752 
Molar Refractivity 82.2622 cm3 Polarizability 32.02192 Å3
Polar Surface Area 78.51 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
Grade
VETRANAL™, analytical standard expand Show data source
Empirical Formula (Hill Notation)
C14H20Cl2N2O2 · HCl expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich
Sigma Aldrich - 35399 external link
Legal Information
VETRANAL is a trademark of Sigma-Aldrich Co. LLC

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

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