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937046-97-4 molecular structure
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1-amino-1H-pyrrole-2-carbonitrile hydrochloride

ChemBase ID: 289594
Molecular Formular: C5H6ClN3
Molecular Mass: 143.57424
Monoisotopic Mass: 143.02502489
SMILES and InChIs

SMILES:
N#Cc1cccn1N.Cl
Canonical SMILES:
N#Cc1cccn1N.Cl
InChI:
InChI=1S/C5H5N3.ClH/c6-4-5-2-1-3-8(5)7;/h1-3H,7H2;1H
InChIKey:
OQTSWPFWLRHRAN-UHFFFAOYSA-N

Cite this record

CBID:289594 http://www.chembase.cn/molecule-289594.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
1-amino-1H-pyrrole-2-carbonitrile hydrochloride
IUPAC Traditional name
1-aminopyrrole-2-carbonitrile hydrochloride
Synonyms
1-Amino-1H-pyrrole-2-carbonitrile hydrochloride
CAS Number
937046-97-4
PubChem SID
180675125
PubChem CID
50990937

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Bide Pharmatech
BD224240 Please log in.
Data Source Data ID
PubChem 50990937 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) -0.13647774  LogD (pH = 7.4) -0.1363731 
Log P -0.13637178  Molar Refractivity 32.3107 cm3
Polarizability 11.002184 Å3 Polar Surface Area 54.74 Å2
Rotatable Bonds Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

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

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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