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179116-00-8 molecular structure
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(2S)-2-(chloromethyl)pyrrolidine

ChemBase ID: 799245
Molecular Formular: C5H10ClN
Molecular Mass: 119.5926
Monoisotopic Mass: 119.05017701
SMILES and InChIs

SMILES:
N1[C@@H](CCC1)CCl
Canonical SMILES:
ClC[C@@H]1CCCN1
InChI:
InChI=1S/C5H10ClN/c6-4-5-2-1-3-7-5/h5,7H,1-4H2/t5-/m0/s1
InChIKey:
KFINMADAIKCLDI-YFKPBYRVSA-N

Cite this record

CBID:799245 http://www.chembase.cn/molecule-799245.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
(2S)-2-(chloromethyl)pyrrolidine
IUPAC Traditional name
(2S)-2-(chloromethyl)pyrrolidine
Synonyms
(S)-2-Chloromethyl-pyrrolidine
CAS Number
179116-00-8

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
A&J Pharmtech AJA-O13615 external link Add to cart
Data Source Data ID Price
A&J Pharmtech
AJA-O13615 external link Add to cart Please log in.
Data Source Data ID

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) -2.2878163  LogD (pH = 7.4) -1.6846228 
Log P 0.9371759  Molar Refractivity 31.2479 cm3
Polarizability 12.559666 Å3 Polar Surface Area 12.03 Å2
Rotatable Bonds Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Product Information Bioassay(PubChem)
Purity
96% expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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