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40216-83-9 molecular structure
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methyl (2S,4R)-4-hydroxypyrrolidine-2-carboxylate hydrochloride

ChemBase ID: 77400
Molecular Formular: C6H12ClNO3
Molecular Mass: 181.61738
Monoisotopic Mass: 181.05057093
SMILES and InChIs

SMILES:
N1C[C@@H](C[C@H]1C(=O)OC)O.Cl
Canonical SMILES:
COC(=O)[C@@H]1C[C@H](CN1)O.Cl
InChI:
InChI=1S/C6H11NO3.ClH/c1-10-6(9)5-2-4(8)3-7-5;/h4-5,7-8H,2-3H2,1H3;1H/t4-,5+;/m1./s1
InChIKey:
KLGSHNXEUZOKHH-JBUOLDKXSA-N

Cite this record

CBID:77400 http://www.chembase.cn/molecule-77400.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
methyl (2S,4R)-4-hydroxypyrrolidine-2-carboxylate hydrochloride
IUPAC Traditional name
methyl (2S,4R)-4-hydroxypyrrolidine-2-carboxylate hydrochloride
Synonyms
L-Hydroxyproline Methyl Ester Hydrochloride
Methyl (2S,4R)-4-Hydroxy-2-pyrrolidinecarboxylate Hydrochloride
Methyl L-Hydroxyprolinate Hydrochloride
Methyl trans-4-Hydroxy-L-prolinate Hydrochloride
trans-4-Hydroxyproline Methyl Ester Hydrochloride
2S,4R)-Methyl 4-hydroxypyrrolidine-2-carboxylate Hydrochloride
trans-4-Hydroxy-L-proline Methyl Ester Hydrochloride
trans-4-Hydroxy-L-proline methyl ester hydrochloride
Methyl (2S,4R)-4-hydroxypyrrolidine-2-carboxylate hydrochloride
L-4-Hydroxyproline methyl ester hydrochloride
(2S,4R)-Methyl 4-hydroxypyrrolidine-2-carboxylate hydrochloride
trans-4-Hydroxy-L-proline methyl ester hydrochloride
L-4-羟脯氨酸甲酯 盐酸盐
反-4-羟基-L-脯氨酸甲酯盐酸盐
CAS Number
40216-83-9
MDL Number
MFCD00080855
Beilstein Number
4716932
PubChem SID
162042273
24858502
PubChem CID
11435319

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 14.824049  H Acceptors
H Donor LogD (pH = 5.5) -2.3892863 
LogD (pH = 7.4) -1.1908027  Log P -1.098945 
Molar Refractivity 34.1513 cm3 Polarizability 14.034403 Å3
Polar Surface Area 58.56 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Solubility
Methanol expand Show data source
Apperance
White Solid expand Show data source
Melting Point
166 - 168°C expand Show data source
Hydrophobicity(logP)
-1.037 expand Show data source
Storage Warning
Irritant/Keep Cold expand Show data source
MSDS Link
Download expand Show data source
Download expand Show data source
German water hazard class
3 expand Show data source
TSCA Listed
expand Show data source
Personal Protective Equipment
Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter expand Show data source
Purity
≥98.0% (TLC) expand Show data source
95% expand Show data source
98% expand Show data source
Certificate of Analysis
Download expand Show data source
Empirical Formula (Hill Notation)
C6H11NO3 · HCl expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich TRC TRC
Sigma Aldrich - 30681 external link
Packaging
5 g in poly bottle
Toronto Research Chemicals - H952395 external link
trans-4-Hydroxy-L-proline (H952376) derivative. A natural constituent of animal structural proteins such as collagen and elastin.

REFERENCES

REFERENCES

From Suppliers Google Scholar IconGoogle Scholar PubMed iconPubMed Google Books IconGoogle Books
  • • Langmaier, F. et al.: Int. J. Cosm. Sci., 24, 273 (2002)
  • • Lawrence, C., et al.: Biochem. J., 313, 185 (2002)
  • • Mori, H., et al.: J. Bacteriol.; 179, 5677 (2002)
  • • Clifton, I., et al.: Eur. J. Biochem., 268, 6625 (2001)
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PATENTS

PATENTS

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INTERNET

INTERNET

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