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162254185 molecular structure
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(2E)-3-[4-amino-3,5-bis(2H3)methylphenyl]prop-2-enenitrile hydrochloride

ChemBase ID: 160050
Molecular Formular: C11H13ClN2
Molecular Mass: 208.68732
Monoisotopic Mass: 208.07672611
SMILES and InChIs

SMILES:
Nc1c(cc(cc1C)/C=C/C#N)C.Cl
Canonical SMILES:
N#C/C=C/c1cc(C)c(c(c1)C)N.Cl
InChI:
InChI=1S/C11H12N2.ClH/c1-8-6-10(4-3-5-12)7-9(2)11(8)13;/h3-4,6-7H,13H2,1-2H3;1H/b4-3+;
InChIKey:
DHBOHGCHPDMVOD-BJILWQEISA-N

Cite this record

CBID:160050 http://www.chembase.cn/molecule-160050.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
(2E)-3-[4-amino-3,5-bis(2H3)methylphenyl]prop-2-enenitrile hydrochloride
IUPAC Traditional name
(2E)-3-[4-amino-3,5-bis(2H3)methylphenyl]prop-2-enenitrile hydrochloride
Synonyms
(2E)-3-(4-Amino-3,5-dimethylphenyl)-2-propenenitrile-d6 Hydrochloride
(E)-3-(4-Amino-3,5-dimethylphenyl)acrylonitrile-d6 Hydrochloride
PubChem SID
162254185
PubChem CID
71313213

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
TRC A607342 external link Add to cart
PubChem 71313213 external link
Data Source Data ID Price
TRC
A607342 external link Add to cart Please log in.
Data Source Data ID
PubChem 71313213 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 2.5524635  LogD (pH = 7.4) 2.5585406 
Log P 2.5586185  Molar Refractivity 56.822 cm3
Polarizability 20.368849 Å3 Polar Surface Area 49.81 Å2
Rotatable Bonds Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Solubility
Dimethyl Sulfoxide expand Show data source
Water expand Show data source
Apperance
Light Yellow Solid expand Show data source
MSDS Link
Download expand Show data source
Certificate of Analysis
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DETAILS

DETAILS

TRC TRC
Toronto Research Chemicals - A607342 external link
Can be used in the preparation of labelled 5,6-substituted pyrimidines that can possibly inhibit HIV strains resistant to reverse transcriptase inhibitors.

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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