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2133-40-6 molecular structure
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methyl (2S)-pyrrolidine-2-carboxylate hydrochloride

ChemBase ID: 69743
Molecular Formular: C6H12ClNO2
Molecular Mass: 165.61798
Monoisotopic Mass: 165.05565631
SMILES and InChIs

SMILES:
C(=O)([C@H]1NCCC1)OC.Cl
Canonical SMILES:
COC(=O)[C@@H]1CCCN1.Cl
InChI:
InChI=1S/C6H11NO2.ClH/c1-9-6(8)5-3-2-4-7-5;/h5,7H,2-4H2,1H3;1H/t5-;/m0./s1
InChIKey:
HQEIPVHJHZTMDP-JEDNCBNOSA-N

Cite this record

CBID:69743 http://www.chembase.cn/molecule-69743.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
methyl (2S)-pyrrolidine-2-carboxylate hydrochloride
IUPAC Traditional name
methyl (2S)-pyrrolidine-2-carboxylate hydrochloride
Synonyms
(2S)-2-(Methoxycarbonyl)pyrrolidin-1-ium chloride
L-Proline methyl ester hydrochloride
(S)-methyl pyrrolidine-2-carboxylate hydrochloride
H-Pro-OMe.HCl
methyl (2S)-pyrrolidine-2-carboxylate hydrochloride
L-Proline Methyl Ester Monohydrochloride
Methyl Prolinate Hydrochloride
Methyl Proline Hydrochloride
L-PROLINE METHYL ESTER
L-Proline methyl ester hydrochloride
L-Proline methyl ester hydrochloride
Methyl L-prolinate hydrochloride
(2S)-Methyl pyrrolidine-2-carboxylate hydrochloride 98%
D-Proline methyl ester hydrochloride
Methyl (2R)-pyrrolidine-2-carboxylate hydrochloride
L-脯氨酸甲酯 盐酸盐
L-脯氨酸甲酯盐酸盐
CAS Number
2133-40-6
65365-28-8
EC Number
218-363-0
MDL Number
MFCD00012708
Beilstein Number
3596045
PubChem SID
24857264
24887892
162035468
PubChem CID
2733200

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) -1.8883538  LogD (pH = 7.4) -0.27990368 
Log P 0.048752647  Molar Refractivity 32.8334 cm3
Polarizability 13.364334 Å3 Polar Surface Area 38.33 Å2
Rotatable Bonds Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Solubility
Chloroform expand Show data source
Water expand Show data source
Apperance
Off-White Low Melting Solid expand Show data source
Melting Point
68-78 °C expand Show data source
69-71 °C(lit.) expand Show data source
71°C expand Show data source
71-78°C expand Show data source
Optical Rotation
[α]20/D -31°, c = 0.5 in H2O expand Show data source
[α]20/D -33±2°, c = 1% in H2O expand Show data source
-33 (c=1 in water) expand Show data source
Hydrophobicity(logP)
0.265 expand Show data source
Storage Condition
Hygroscopic, Refrigerator, Under Inert Atmosphere expand Show data source
Storage Warning
Hygroscopic expand Show data source
IRRITANT expand Show data source
Irritant/Air Sensitive/Light Sensitive/Moisture Sensitive/Keep Cold/Store under Argon/Hygroscopic expand Show data source
Irritant/Hygroscopic/Keep Cold expand Show data source
European Hazard Symbols
Irritant Irritant (Xi) 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
Download expand Show data source
Download expand Show data source
German water hazard class
3 expand Show data source
Risk Statements
36/38 expand Show data source
Safety Statements
26-37 expand Show data source
26-37/39 expand Show data source
TSCA Listed
false expand Show data source
expand Show data source
GHS Pictograms
GHS07 expand Show data source
GHS Signal Word
Warning expand Show data source
GHS Hazard statements
H315-H319 expand Show data source
GHS Precautionary statements
P280-P305+P351+P338-P302+P352-P321-P362-P332+P313 expand Show data source
P305 + P351 + P338 expand Show data source
Personal Protective Equipment
dust mask type N95 (US), Eyeshields, Gloves expand Show data source
Storage Temperature
2-8°C expand Show data source
Purity
>95% expand Show data source
≥99.0% (AT) expand Show data source
95% expand Show data source
95+% expand Show data source
98% expand Show data source
98+% 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
Download expand Show data source
Empirical Formula (Hill Notation)
C6H11NO2 · HCl expand Show data source

DETAILS

DETAILS

MP Biomedicals MP Biomedicals Sigma Aldrich Sigma Aldrich
MP Biomedicals - 02156380 external link
Hydrochloride
Crystalline
Sigma Aldrich - 287067 external link
Packaging
1, 5, 25 g in glass bottle

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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