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2491-20-5 molecular structure
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methyl (2S)-2-aminopropanoate hydrochloride

ChemBase ID: 69745
Molecular Formular: C4H10ClNO2
Molecular Mass: 139.5807
Monoisotopic Mass: 139.04000625
SMILES and InChIs

SMILES:
C(=O)([C@@H](N)C)OC.Cl
Canonical SMILES:
COC(=O)[C@@H](N)C.Cl
InChI:
InChI=1S/C4H9NO2.ClH/c1-3(5)4(6)7-2;/h3H,5H2,1-2H3;1H/t3-;/m0./s1
InChIKey:
IYUKFAFDFHZKPI-DFWYDOINSA-N

Cite this record

CBID:69745 http://www.chembase.cn/molecule-69745.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
methyl (2S)-2-aminopropanoate hydrochloride
IUPAC Traditional name
methyl (2S)-2-aminopropanoate hydrochloride
D-alanyl ester hydrochloride
Synonyms
Methyl (2R)-2-aminopropanoate hydrochloride
D-Alanine methyl ester hydrochloride
L-Alanine methyl ester hydrochloride
H-Ala-OMe.HCl
methyl (2S)-2-aminopropanoate hydrochloride
L-Alanine methyl ester hydrochloride
(S)-methyl 2-aminopropanoate hydrochloride
L-丙氨酸甲酯 盐酸盐
L-丙氨酸甲酯盐酸盐
CAS Number
2491-20-5
EC Number
219-652-4
MDL Number
MFCD00066141
MFCD00063663
Beilstein Number
3594033
PubChem SID
24859397
162035470
PubChem CID
2733257

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) -2.2518427  LogD (pH = 7.4) -0.70442027 
Log P -0.43281725  Molar Refractivity 25.2664 cm3
Polarizability 10.418138 Å3 Polar Surface Area 52.32 Å2
Rotatable Bonds Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Melting Point
103 - 105°C expand Show data source
106-110°C expand Show data source
107-110 °C expand Show data source
109-111 °C(lit.) expand Show data source
109-111°C expand Show data source
Optical Rotation
[α]20/D +7.5±0.5°, c = 2% in methanol expand Show data source
[α]25/D +7.0°, c = 1.6 in methanol expand Show data source
+6.5 (c=10 in methanol) expand Show data source
Hydrophobicity(logP)
-0.439 expand Show data source
Storage Condition
0°C expand Show data source
Storage Warning
Hygroscopic expand Show data source
IRRITANT expand Show data source
Irritant expand Show data source
MSDS Link
Download expand Show data source
Download expand Show data source
Download expand Show data source
Download expand Show data source
German water hazard class
3 expand Show data source
TSCA Listed
false expand Show data source
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
≥99.0% (dried material, AT) expand Show data source
95% expand Show data source
95+% expand Show data source
99% expand Show data source
Grade
puriss. expand Show data source
Salt Data
HCl expand Show data source
Certificate of Analysis
Download expand Show data source
Impurities
≤3% water expand Show data source
Linear Formula
CH3CH(NH2)COOCH3 · HCl expand Show data source
Classification
Derivatives & analogs of Natural Compounds expand Show data source

DETAILS

DETAILS

MP Biomedicals MP Biomedicals Sigma Aldrich Sigma Aldrich
MP Biomedicals - 02100281 external link
Hydrochloride
Crystalline
Sigma Aldrich - 330639 external link
Packaging
5, 25, 100 g in glass bottle

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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