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31407-25-7 molecular structure
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2-aminoquinoline-3-carbonitrile

ChemBase ID: 55915
Molecular Formular: C10H7N3
Molecular Mass: 169.18268
Monoisotopic Mass: 169.06399724
SMILES and InChIs

SMILES:
c1(c(nc2c(c1)cccc2)N)C#N
Canonical SMILES:
N#Cc1cc2ccccc2nc1N
InChI:
InChI=1S/C10H7N3/c11-6-8-5-7-3-1-2-4-9(7)13-10(8)12/h1-5H,(H2,12,13)
InChIKey:
RANOMAHFIQOQIG-UHFFFAOYSA-N

Cite this record

CBID:55915 http://www.chembase.cn/molecule-55915.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
2-aminoquinoline-3-carbonitrile
IUPAC Traditional name
2-aminoquinoline-3-carbonitrile
Synonyms
2-Aminoquinoline-3-carbonitrile
CAS Number
31407-25-7
MDL Number
MFCD00662531
PubChem SID
162060678
PubChem CID
268505

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 268505 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 19.830692  H Acceptors
H Donor LogD (pH = 5.5) 1.7520796 
LogD (pH = 7.4) 1.7525226  Log P 1.7525282 
Molar Refractivity 50.7148 cm3 Polarizability 19.947447 Å3
Polar Surface Area 62.7 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Safety Information Product Information Bioassay(PubChem)
Storage Warning
IRRITANT expand Show data source
MSDS Link
Download expand Show data source
TSCA Listed
false expand Show data source
Purity
97% expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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