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1189862-01-8 molecular structure
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ethyl 2-amino-2-(2H3)methyl(2H3)propanoate hydrochloride

ChemBase ID: 168405
Molecular Formular: C6H14ClNO2
Molecular Mass: 167.63386
Monoisotopic Mass: 167.07130637
SMILES and InChIs

SMILES:
C(OC(=O)C(N)(C)C)C.Cl
Canonical SMILES:
CCOC(=O)C(N)(C)C.Cl
InChI:
InChI=1S/C6H13NO2.ClH/c1-4-9-5(8)6(2,3)7;/h4,7H2,1-3H3;1H
InChIKey:
YREPHXXOTHNLEV-UHFFFAOYSA-N

Cite this record

CBID:168405 http://www.chembase.cn/molecule-168405.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
ethyl 2-amino-2-(2H3)methyl(2H3)propanoate hydrochloride
IUPAC Traditional name
ethyl 2-amino-2-(2H3)methyl(2H3)propanoate hydrochloride
Synonyms
2-Methylalanine-d6 Ethyl Ester Hydrochloride
Ethyl α-Aminoisobutyrate-d6 Hydrochloride
α-Aminoisobutyric-d6 Acid Ethyl Ester Hydrochloride
α-Methylalanine-d6 Ethyl Ester Hydrochloride
Ethyl 2-Amino-2-methyl-1-propionate-d6 Hydrochloride
CAS Number
1189862-01-8
PubChem SID
162262537
PubChem CID
46781525

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
TRC E898857 external link Add to cart
PubChem 46781525 external link
Data Source Data ID Price
TRC
E898857 external link Add to cart Please log in.
Data Source Data ID
PubChem 46781525 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
LogD (pH = 5.5) -1.6939633  LogD (pH = 7.4) -0.051751483 
Log P 0.35675657  Molar Refractivity 34.7283 cm3
Polarizability 14.082125 Å3 Polar Surface Area 52.32 Å2
Rotatable Bonds Lipinski's Rule of Five true 
H Acceptors H Donor

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Solubility
Methanol expand Show data source
Apperance
Off-White to Pale-Yellow Solid expand Show data source
Melting Point
151-153°C expand Show data source
Storage Condition
Refrigerator 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 - E898857 external link
A labelled amino acid derivative used in pharmaceutical compositions.

REFERENCES

REFERENCES

From Suppliers Google Scholar IconGoogle Scholar PubMed iconPubMed Google Books IconGoogle Books
  • • Kamandi, E., et al.: Arch. Pharmaz., 308, 135 (1975)
  • • Fidock, D., et al.: Mol. Cell, 6, 861 (1975)
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PATENTS

PATENTS

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INTERNET

INTERNET

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