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2544-12-9 molecular structure
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2-amino-3-(3,4-dimethoxyphenyl)-2-methylpropanenitrile hydrochloride

ChemBase ID: 160022
Molecular Formular: C12H17ClN2O2
Molecular Mass: 256.72858
Monoisotopic Mass: 256.09785547
SMILES and InChIs

SMILES:
c1(c(ccc(c1)CC(N)(C)C#N)OC)OC.Cl
Canonical SMILES:
N#CC(Cc1ccc(c(c1)OC)OC)(N)C.Cl
InChI:
InChI=1S/C12H16N2O2.ClH/c1-12(14,8-13)7-9-4-5-10(15-2)11(6-9)16-3;/h4-6H,7,14H2,1-3H3;1H
InChIKey:
CAKVDZOOCWGIPX-UHFFFAOYSA-N

Cite this record

CBID:160022 http://www.chembase.cn/molecule-160022.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
2-amino-3-(3,4-dimethoxyphenyl)-2-methylpropanenitrile hydrochloride
IUPAC Traditional name
2-amino-3-(3,4-dimethoxyphenyl)-2-methylpropanenitrile hydrochloride
Synonyms
(±)-α-Amino-3,4-dimethoxy-α-methylbenzenepropanenitrile Hydrochloride
DL-α-Amino-3,4-dimethoxy-α-methylhydrocinnamonitrile Monohydrochloride
DL-2-amino-3-(3,4-dimethoxyphenyl)-2-methylpropionitrile Hydrochloride
rac α-Amino-3,4-dimethoxy-α-methylbenzenepropanenitrile Hydrochloride
CAS Number
2544-12-9
PubChem SID
162254157
PubChem CID
3014110

DATA SOURCES

DATA SOURCES

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Data Source Data ID
TRC A604945 external link Add to cart
PubChem 3014110 external link
Data Source Data ID Price
TRC
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Data Source Data ID
PubChem 3014110 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 0.19668746  LogD (pH = 7.4) 1.1991472 
Log P 1.2529873  Molar Refractivity 61.7353 cm3
Polarizability 24.09631 Å3 Polar Surface Area 68.27 Å2
Rotatable Bonds Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Safety Information Product Information Bioassay(PubChem)
MSDS Link
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Certificate of Analysis
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DETAILS

DETAILS

TRC TRC
Toronto Research Chemicals - A604945 external link
An important intermediate in the preparation of the antihypertensive agent α-Methyl DOPA (M303800).

REFERENCES

REFERENCES

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  • • Wu, F. et al.: Guang. Huag., 36, 44 (2008)
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PATENTS

PATENTS

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INTERNET

INTERNET

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