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203633-19-6 molecular structure
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4-[2-amino(2H4)ethyl]benzene-1,2-diol hydrochloride

ChemBase ID: 135859
Molecular Formular: C8H12ClNO2
Molecular Mass: 189.63938
Monoisotopic Mass: 189.05565631
SMILES and InChIs

SMILES:
C(c1ccc(c(c1)O)O)CN.Cl
Canonical SMILES:
NCCc1ccc(c(c1)O)O.Cl
InChI:
InChI=1S/C8H11NO2.ClH/c9-4-3-6-1-2-7(10)8(11)5-6;/h1-2,5,10-11H,3-4,9H2;1H
InChIKey:
CTENFNNZBMHDDG-UHFFFAOYSA-N

Cite this record

CBID:135859 http://www.chembase.cn/molecule-135859.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
4-[2-amino(2H4)ethyl]benzene-1,2-diol hydrochloride
IUPAC Traditional name
4-[2-amino(2H4)ethyl]benzene-1,2-diol hydrochloride
Synonyms
2-(3,4-Dihydroxyphenyl)ethyl-1,1,2,2-d4-amine hydrochloride
Dopamine-1,1,2,2-d4 hydrochloride
2-(3,4-二羟基苯基)乙胺-1,1,2,2-d4 盐酸盐
多巴胺-1,1,2,2-d4 盐酸盐
CAS Number
203633-19-6
MDL Number
MFCD01317352
PubChem SID
162230130
PubChem CID
45039112

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Sigma Aldrich
655651 external link Add to cart Please log in.
Data Source Data ID
PubChem 45039112 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 10.007776  H Acceptors
H Donor LogD (pH = 5.5) -2.2235985 
LogD (pH = 7.4) -1.4458275  Log P 0.02955024 
Molar Refractivity 43.2482 cm3 Polarizability 16.745182 Å3
Polar Surface Area 66.48 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Melting Point
248-250 °C(lit.) expand Show data source
Mass Shift
M+4 expand Show data source
European Hazard Symbols
Irritant Irritant (Xi) expand Show data source
MSDS Link
Download expand Show data source
German water hazard class
3 expand Show data source
Risk Statements
37/38-41 expand Show data source
Safety Statements
26-36/37/39 expand Show data source
GHS Pictograms
GHS05 expand Show data source
GHS07 expand Show data source
GHS Signal Word
Danger expand Show data source
GHS Hazard statements
H315-H318-H335 expand Show data source
GHS Precautionary statements
P261-P280-P305 + P351 + P338 expand Show data source
Personal Protective Equipment
dust mask type N95 (US), Eyeshields, Gloves expand Show data source
Isotopic Purity
98 atom % D expand Show data source
Mol. Weight
mol wt 193.59 by atom % calculation expand Show data source
Linear Formula
C8D4H7O2N.HCl expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich
Sigma Aldrich - 655651 external link
Packaging
This product may be available from bulk stock and can be packaged on demand. For information on pricing, availability and packaging, please contact Stable Isotopes Customer Service.

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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