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68464-02-8 molecular structure
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(3R)-pyrrolidine-3-carboxylic acid

ChemBase ID: 139545
Molecular Formular: C5H9NO2
Molecular Mass: 115.13046
Monoisotopic Mass: 115.06332853
SMILES and InChIs

SMILES:
C1CNC[C@@H]1C(=O)O
Canonical SMILES:
OC(=O)[C@H]1CNCC1
InChI:
InChI=1S/C5H9NO2/c7-5(8)4-1-2-6-3-4/h4,6H,1-3H2,(H,7,8)/t4-/m1/s1
InChIKey:
JAEIBKXSIXOLOL-SCSAIBSYSA-N

Cite this record

CBID:139545 http://www.chembase.cn/molecule-139545.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
(3R)-pyrrolidine-3-carboxylic acid
IUPAC Traditional name
(3R)-pyrrolidine-3-carboxylic acid
Synonyms
(R)-β-Proline
(R)-(-)-Pyrrolidine-3-carboxylic acid
(R)-PYRROLIDINE-3-CARBOXYLIC ACID
(R)-(-)-Pyrrolidine-3-carboxylic acid
D-beta-Proline
(R)-β-脯氨酸
(R)-吡咯烷-3-羧酸
CAS Number
68464-02-8
72580-54-2
MDL Number
MFCD08272856
Beilstein Number
5496144
PubChem SID
162233793
PubChem CID
1501970

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 1501970 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 3.6427896  H Acceptors
H Donor LogD (pH = 5.5) -2.884873 
LogD (pH = 7.4) -2.8800323  Log P -2.8800871 
Molar Refractivity 28.3203 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)
Melting Point
185-191°C expand Show data source
Optical Rotation
[α]/D -20.5±1.5°, c = 2 in H2O expand Show data source
-18 (c=2 in water) expand Show data source
MSDS Link
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
Storage Temperature
2-8°C expand Show data source
Purity
≥99.0% (NT) expand Show data source
98% expand Show data source
98+% expand Show data source
Empirical Formula (Hill Notation)
C5H9NO2 expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich
Sigma Aldrich - 670774 external link
Packaging
1 g in glass bottle
250 mg in glass bottle

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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