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39994-75-7 molecular structure
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methyl (2S)-2-amino-3-hydroxybutanoate hydrochloride

ChemBase ID: 132445
Molecular Formular: C5H12ClNO3
Molecular Mass: 169.60668
Monoisotopic Mass: 169.05057093
SMILES and InChIs

SMILES:
CC([C@@H](C(=O)OC)N)O.Cl
Canonical SMILES:
COC(=O)[C@H](C(O)C)N.Cl
InChI:
InChI=1S/C5H11NO3.ClH/c1-3(7)4(6)5(8)9-2;/h3-4,7H,6H2,1-2H3;1H/t3?,4-;/m0./s1
InChIKey:
OZSJLLVVZFTDEY-LXNQBTANSA-N

Cite this record

CBID:132445 http://www.chembase.cn/molecule-132445.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
methyl (2S)-2-amino-3-hydroxybutanoate hydrochloride
IUPAC Traditional name
methyl (2S)-2-amino-3-hydroxybutanoate hydrochloride
Synonyms
L-Threonine methyl ester hydrochloride
CAS Number
39994-75-7
EC Number
254-738-5
MDL Number
MFCD00037677
Beilstein Number
3562717
PubChem SID
24900327
24889195
162226722
PubChem CID
12821756

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 12821756 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 14.668839  H Acceptors
H Donor LogD (pH = 5.5) -2.4646757 
LogD (pH = 7.4) -1.1809732  Log P -1.0631522 
Molar Refractivity 31.2289 cm3 Polarizability 12.918445 Å3
Polar Surface Area 72.55 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Optical Rotation
[α]20/D -16±2°, c = 0.5% in 5 M HCl expand Show data source
MSDS Link
Download expand Show data source
German water hazard class
3 expand Show data source
Personal Protective Equipment
Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter expand Show data source
Storage Temperature
-20°C expand Show data source
Purity
≥97.0% (AT) expand Show data source
Grade
purum expand Show data source
Linear Formula
CH3CH(OH)CH(NH2)COOCH3 · HCl expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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