Home > Compound List > Compound details
59378-87-9 molecular structure
click picture or here to close

(3S)-pyrrolidine-3-carboxylic acid

ChemBase ID: 139532
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-/m0/s1
InChIKey:
JAEIBKXSIXOLOL-BYPYZUCNSA-N

Cite this record

CBID:139532 http://www.chembase.cn/molecule-139532.html

Collapse All Expand All

NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
(3S)-pyrrolidine-3-carboxylic acid
IUPAC Traditional name
(3S)-pyrrolidine-3-carboxylic acid
Synonyms
(S)-(+)-Pyrrolidine-3-carboxylic acid
L-beta-Proline
(S)-pyrrolidine-3-carboxylic acid
(S)-β-Proline
(S)-(+)-Pyrrolidine-3-carboxylic acid
(S)-β-脯氨酸
(S)-吡咯烷-3-羧酸
CAS Number
59378-87-9
72580-53-1
MDL Number
MFCD06738463
Beilstein Number
3537293
PubChem SID
162233780
PubChem CID
1501969

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 20.0±2.0°, 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
≥98.0% (NT) expand Show data source
96% 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 - 670871 external link
Packaging
500 mg in poly bottle

REFERENCES

REFERENCES

From Suppliers Google Scholar IconGoogle Scholar PubMed iconPubMed Google Books IconGoogle Books
    No data available
  • Searching...Please wait...

PATENTS

PATENTS

PubChem iconPubChem Patent Google Patent Search IconGoogle Patent

INTERNET

INTERNET

Baidu iconBaidu google iconGoogle