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137196-67-9 molecular structure
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2-(diethylamino)ethyl 4-amino-5-chloro-2-methoxybenzoate hydrochloride

ChemBase ID: 133930
Molecular Formular: C14H22Cl2N2O3
Molecular Mass: 337.24208
Monoisotopic Mass: 336.10074793
SMILES and InChIs

SMILES:
CCN(CC)CCOC(=O)c1cc(c(cc1OC)N)Cl.Cl
Canonical SMILES:
CCN(CCOC(=O)c1cc(Cl)c(cc1OC)N)CC.Cl
InChI:
InChI=1S/C14H21ClN2O3.ClH/c1-4-17(5-2)6-7-20-14(18)10-8-11(15)12(16)9-13(10)19-3;/h8-9H,4-7,16H2,1-3H3;1H
InChIKey:
JOWUQCJWCRNVMQ-UHFFFAOYSA-N

Cite this record

CBID:133930 http://www.chembase.cn/molecule-133930.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
2-(diethylamino)ethyl 4-amino-5-chloro-2-methoxybenzoate hydrochloride
IUPAC Traditional name
2-(diethylamino)ethyl 4-amino-5-chloro-2-methoxybenzoate hydrochloride
Synonyms
4-Amino-5-chloro-2-methoxybenzoic acid 2-(diethylamino)ethyl ester hydrochloride
SDZ-205,557 hydrochloride
CAS Number
137196-67-9
MDL Number
MFCD00671790
PubChem SID
24278128
162228207
PubChem CID
11957705

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Sigma Aldrich
S174 external link Add to cart Please log in.
Data Source Data ID
PubChem 11957705 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 17.992693  H Acceptors
H Donor LogD (pH = 5.5) -0.85372007 
LogD (pH = 7.4) 0.7580807  Log P 2.3264306 
Molar Refractivity 81.568 cm3 Polarizability 31.035557 Å3
Polar Surface Area 64.79 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Pharmacology Properties Bioassay(PubChem)
Solubility
DMSO: soluble100 mg/mL expand Show data source
ethanol: insoluble expand Show data source
H2O: soluble65 mg/mL expand Show data source
Apperance
off-white solid 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
Gene Information
human ... HTR4(3360) expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich
Sigma Aldrich - S174 external link
Biochem/physiol Actions
Potent, selective 5-HT4 serotonin receptor antagonist.

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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