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609-36-9 molecular structure
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pyrrolidine-2-carboxylic acid

ChemBase ID: 70367
Molecular Formular: C5H9NO2
Molecular Mass: 115.13046
Monoisotopic Mass: 115.06332853
SMILES and InChIs

SMILES:
N1C(CCC1)C(=O)O
Canonical SMILES:
OC(=O)C1CCCN1
InChI:
InChI=1S/C5H9NO2/c7-5(8)4-2-1-3-6-4/h4,6H,1-3H2,(H,7,8)
InChIKey:
ONIBWKKTOPOVIA-UHFFFAOYSA-N

Cite this record

CBID:70367 http://www.chembase.cn/molecule-70367.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
pyrrolidine-2-carboxylic acid
IUPAC Systematic name
Pyrrolidine-2-carboxylic acid
IUPAC Traditional name
proline
Synonyms
(±)-Pyrrolidine-2-carboxylic acid
DL-Proline
Proline
Pyrrolidine-2-carboxylic acid
D-Proline
H-DL-Pro-OH
(+/-)-Pyrrolidine-2-carboxylic acid
2-Pyrrolidinecarboxylic acid
DL-PROLINE
(±)-吡咯烷-2-羧酸
DL-脯氨酸
CAS Number
609-36-9
344-25-2
EC Number
210-189-3
MDL Number
MFCD00064317
MFCD00005250
Beilstein Number
80809
80812
Merck Index
147780
PubChem SID
162036087
24850387
24887888
PubChem CID
614
CHEBI ID
26271
CHEMBL
72275
Chemspider ID
594
DrugBank ID
DB02853
Gmelin ID
26927
KEGG ID
C16435
MeSH Name
Proline
Unique Ingredient Identifier
DCS9E77JPQ
Wikipedia Title
Proline

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 1.9406707  H Acceptors
H Donor LogD (pH = 5.5) -2.5687168 
LogD (pH = 7.4) -2.5686643  Log P -2.5686383 
Molar Refractivity 28.0643 cm3 Polarizability 11.294152 Å3
Polar Surface Area 49.33 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Solubility
1.5g/100g ethanol 19 degC expand Show data source
Apperance
Transparent crystals expand Show data source
Melting Point
~210 °C (dec.) expand Show data source
205 - 228°C (decomposes) expand Show data source
205°C expand Show data source
208 °C (dec.)(lit.) expand Show data source
ca 209°C dec. expand Show data source
Partition Coefficient
-0.06 expand Show data source
pKa
1.99 (carboxyl), 10.96 (imino) expand Show data source
Storage Condition
Room Temperature (15-30°C) expand Show data source
Storage Warning
IRRITANT expand Show data source
RTECS
TW3584000 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
German water hazard class
3 expand Show data source
Safety Statements
S22, S24/25 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
Purity
≥98.0% (NT) expand Show data source
95+% expand Show data source
98% expand Show data source
99% expand Show data source
Grade
purum expand Show data source
ReagentPlus® expand Show data source
Certificate of Analysis
Download expand Show data source
Download expand Show data source
Empirical Formula (Hill Notation)
C5H9NO2 expand Show data source

DETAILS

DETAILS

MP Biomedicals MP Biomedicals Wikipedia Wikipedia Sigma Aldrich Sigma Aldrich
MP Biomedicals - 05217160 external link
MP Biomedicals Rare Chemical collection
MP Biomedicals - 02102725 external link
Crystalline
Sigma Aldrich - 171824 external link
Packaging
1, 5, 25 g in glass bottle
Legal Information
ReagentPlus is a registered trademark of Sigma-Aldrich Co. LLC

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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