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6734-79-8 molecular structure
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(2S,4R)-1-methyl-4-propylpyrrolidine-2-carboxylic acid hydrochloride

ChemBase ID: 173898
Molecular Formular: C9H18ClNO2
Molecular Mass: 207.69772
Monoisotopic Mass: 207.1026065
SMILES and InChIs

SMILES:
C1[C@@H](C[C@H](N1C)C(=O)O)CCC.Cl
Canonical SMILES:
CCC[C@H]1CN([C@@H](C1)C(=O)O)C.Cl
InChI:
InChI=1S/C9H17NO2.ClH/c1-3-4-7-5-8(9(11)12)10(2)6-7;/h7-8H,3-6H2,1-2H3,(H,11,12);1H/t7-,8+;/m1./s1
InChIKey:
HXLBKTSQKYGOOA-WLYNEOFISA-N

Cite this record

CBID:173898 http://www.chembase.cn/molecule-173898.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
(2S,4R)-1-methyl-4-propylpyrrolidine-2-carboxylic acid hydrochloride
IUPAC Traditional name
(2S,4R)-1-methyl-4-propylpyrrolidine-2-carboxylic acid hydrochloride
Synonyms
L-trans-1-Methyl-4-propyl-proline Hydrochloride
4-n-Propyl Hygric Acid Hydrochloride
trans-Propylhygric Acid Hydrochloride
1-Methyl-4-propyl-L-trans-proline Hydrochloride
(4R)-1-Methyl-4-propyl-L-proline Hydrochloride
CAS Number
6734-79-8
PubChem SID
164229808
PubChem CID
22802137

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
TRC M320285 external link Add to cart
PubChem 22802137 external link
Data Source Data ID Price
TRC
M320285 external link Add to cart Please log in.
Data Source Data ID
PubChem 22802137 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 2.0272996  H Acceptors
H Donor LogD (pH = 5.5) -1.1906319 
LogD (pH = 7.4) -1.1907777  Log P -1.1905562 
Molar Refractivity 47.0326 cm3 Polarizability 18.621471 Å3
Polar Surface Area 40.54 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Solubility
DMSO expand Show data source
Methanol expand Show data source
Water expand Show data source
Apperance
Light Yellow Solid expand Show data source
MSDS Link
Download expand Show data source
Certificate of Analysis
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DETAILS

DETAILS

TRC TRC
Toronto Research Chemicals - M320285 external link
Proline derivative, and an intermediate in the production of biosynthetic antibiotics.

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

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