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42856-71-3 molecular structure
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(2S)-2-methylpyrrolidine-2-carboxylic acid

ChemBase ID: 92347
Molecular Formular: C6H11NO2
Molecular Mass: 129.15704
Monoisotopic Mass: 129.0789786
SMILES and InChIs

SMILES:
N1CCC[C@]1(C(=O)O)C
Canonical SMILES:
OC(=O)[C@]1(C)CCCN1
InChI:
InChI=1S/C6H11NO2/c1-6(5(8)9)3-2-4-7-6/h7H,2-4H2,1H3,(H,8,9)/t6-/m0/s1
InChIKey:
LWHHAVWYGIBIEU-LURJTMIESA-N

Cite this record

CBID:92347 http://www.chembase.cn/molecule-92347.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
(2S)-2-methylpyrrolidine-2-carboxylic acid
IUPAC Traditional name
(2S)-2-methylpyrrolidine-2-carboxylic acid
Synonyms
α-Methyl-L-proline
alpha Methyl-L-proline
(2S)-2-Methylpyrrolidine-2-carboxylic acid
(S)-2-Methylpyrrolidine-2-carboxylic acid
α-甲基-L-脯氨酸
CAS Number
42856-71-3
MDL Number
MFCD01318647
Beilstein Number
4350211
PubChem SID
162079045
24850405
PubChem CID
6993664

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 6993664 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 2.0238135  H Acceptors
H Donor LogD (pH = 5.5) -2.1359725 
LogD (pH = 7.4) -2.1358905  Log P -2.1358702 
Molar Refractivity 32.7776 cm3 Polarizability 13.120767 Å3
Polar Surface Area 49.33 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Safety Information Product Information Bioassay(PubChem)
Storage Warning
Irritant/Store at -20°C expand Show data source
MSDS Link
Download expand Show data source
German water hazard class
3 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
Empirical Formula (Hill Notation)
C6H11NO2 expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich
Sigma Aldrich - 17249 external link
Packaging
1 g in poly bottle
250 mg in poly bottle

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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