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56545-22-3 molecular structure
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methyl (2S)-2-aminobutanoate hydrochloride

ChemBase ID: 159882
Molecular Formular: C5H12ClNO2
Molecular Mass: 153.60728
Monoisotopic Mass: 153.05565631
SMILES and InChIs

SMILES:
CC[C@@H](C(=O)OC)N.Cl
Canonical SMILES:
CC[C@@H](C(=O)OC)N.Cl
InChI:
InChI=1S/C5H11NO2.ClH/c1-3-4(6)5(7)8-2;/h4H,3,6H2,1-2H3;1H/t4-;/m0./s1
InChIKey:
AHAQQEGUPULIOZ-WCCKRBBISA-N

Cite this record

CBID:159882 http://www.chembase.cn/molecule-159882.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
methyl (2S)-2-aminobutanoate hydrochloride
IUPAC Traditional name
methyl (2S)-2-aminobutanoate hydrochloride
Synonyms
(S)-2-Amino-butanoic Acid Methyl Ester Hydrochloride
L-α-Aminobutyric Acid Methyl Ester Hydrochloride
(S)-2-Aminobutanoic Acid Methyl Ester Hydrochloride
L-2-Aminobutyric Acid Methyl Ester Hydrochloride
CAS Number
56545-22-3
PubChem SID
162254017
PubChem CID
71313169

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
TRC A602940 external link Add to cart
PubChem 71313169 external link
Data Source Data ID Price
TRC
A602940 external link Add to cart Please log in.
Data Source Data ID
PubChem 71313169 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) -1.7908843  LogD (pH = 7.4) -0.214194 
Log P 0.08970514  Molar Refractivity 29.7904 cm3
Polarizability 12.24825 Å3 Polar Surface Area 52.32 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 - A602940 external link
Intermediate in the preparation of Ergonovine (E597800) derivatives.

REFERENCES

REFERENCES

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  • • Beck, H., et al.: Bioorg. Med. Chem. Lett., 18, 1037 (2008)
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PATENTS

PATENTS

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INTERNET

INTERNET

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