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75776-47-5 molecular structure
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4,6-diaminopyridine-3-carbonitrile

ChemBase ID: 291839
Molecular Formular: C6H6N4
Molecular Mass: 134.13864
Monoisotopic Mass: 134.05924621
SMILES and InChIs

SMILES:
Nc1ncc(C#N)c(N)c1
Canonical SMILES:
Nc1cc(N)ncc1C#N
InChI:
InChI=1S/C6H6N4/c7-2-4-3-10-6(9)1-5(4)8/h1,3H,(H4,8,9,10)
InChIKey:
TWMYIGNIDPMOSD-UHFFFAOYSA-N

Cite this record

CBID:291839 http://www.chembase.cn/molecule-291839.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
4,6-diaminopyridine-3-carbonitrile
IUPAC Traditional name
4,6-diaminopyridine-3-carbonitrile
Synonyms
4,6-Diaminonicotinonitrile
CAS Number
75776-47-5
MDL Number
MFCD07780773
PubChem SID
180677370
PubChem CID
295896

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Bide Pharmatech
BD235288 Please log in.
Data Source Data ID
PubChem 295896 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) -1.5251138  LogD (pH = 7.4) -0.53538704 
Log P -0.4517248  Molar Refractivity 39.337 cm3
Polarizability 13.551075 Å3 Polar Surface Area 88.72 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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