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4298-05-9 molecular structure
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(2S,3R)-3-hydroxypyrrolidine-2-carboxylic acid

ChemBase ID: 131010
Molecular Formular: C5H9NO3
Molecular Mass: 131.12986
Monoisotopic Mass: 131.05824315
SMILES and InChIs

SMILES:
C1CN[C@@H]([C@@H]1O)C(=O)O
Canonical SMILES:
O[C@@H]1CCN[C@@H]1C(=O)O
InChI:
InChI=1S/C5H9NO3/c7-3-1-2-6-4(3)5(8)9/h3-4,6-7H,1-2H2,(H,8,9)/t3-,4+/m1/s1
InChIKey:
BJBUEDPLEOHJGE-DMTCNVIQSA-N

Cite this record

CBID:131010 http://www.chembase.cn/molecule-131010.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
(2S,3R)-3-hydroxypyrrolidine-2-carboxylic acid
IUPAC Traditional name
cis-3-hydroxy-L-proline
Synonyms
cis-3-Hydroxy-DL-proline
(±)-cis-3-Hydroxypyrrolidine-2-carboxylic acid
(±)-顺式-3-羟基吡咯烷-2-羧酸
顺-3-羟基-DL-脯氨酸
CAS Number
4298-05-9
MDL Number
MFCD00143991
Beilstein Number
4130229
PubChem SID
162225288
24866315
PubChem CID
7098652

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 7098652 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Polar Surface Area 69.56 Å2 Rotatable Bonds
Lipinski's Rule of Five true  Acid pKa 1.6109755 
H Acceptors H Donor
LogD (pH = 5.5) -3.7163458  LogD (pH = 7.4) -3.7165375 
Log P -3.7163205  Molar Refractivity 29.3822 cm3
Polarizability 11.9828205 Å3

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Melting Point
232 °C (dec.)(lit.) expand Show data source
MSDS Link
Download expand Show data source
German water hazard class
3 expand Show data source
Safety Statements
22-24/25 expand Show data source
Personal Protective Equipment
Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter expand Show data source
Purity
95% expand Show data source
Empirical Formula (Hill Notation)
C5H9NO3 expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich
Sigma Aldrich - 420174 external link
Packaging
10 mg in glass bottle

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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