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857490-00-7 molecular structure
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2-(chloromethyl)-3H-pyrrole

ChemBase ID: 799292
Molecular Formular: C5H6ClN
Molecular Mass: 115.56084
Monoisotopic Mass: 115.01887688
SMILES and InChIs

SMILES:
N1=C(CC=C1)CCl
Canonical SMILES:
ClCC1=NC=CC1
InChI:
InChI=1S/C5H6ClN/c6-4-5-2-1-3-7-5/h1,3H,2,4H2
InChIKey:
XQBPHXFWDZUBPH-UHFFFAOYSA-N

Cite this record

CBID:799292 http://www.chembase.cn/molecule-799292.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
2-(chloromethyl)-3H-pyrrole
IUPAC Traditional name
2-(chloromethyl)-3H-pyrrole
Synonyms
2-(chloromethyl)-3H-pyrrole
CAS Number
857490-00-7

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
A&J Pharmtech AJA-O13722 external link Add to cart
Data Source Data ID Price
A&J Pharmtech
AJA-O13722 external link Add to cart Please log in.
Data Source Data ID

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 11.534259  H Acceptors
H Donor LogD (pH = 5.5) 0.30326733 
LogD (pH = 7.4) 1.0871661  Log P 1.1189432 
Molar Refractivity 30.8902 cm3 Polarizability 11.527467 Å3
Polar Surface Area 12.36 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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