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60025-09-4 molecular structure
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4-amino-6-chloropyrimidine-5-carbonitrile

ChemBase ID: 63593
Molecular Formular: C5H3ClN4
Molecular Mass: 154.55712
Monoisotopic Mass: 154.0046238
SMILES and InChIs

SMILES:
c1(c(ncnc1Cl)N)C#N
Canonical SMILES:
N#Cc1c(N)ncnc1Cl
InChI:
InChI=1S/C5H3ClN4/c6-4-3(1-7)5(8)10-2-9-4/h2H,(H2,8,9,10)
InChIKey:
MAVMFCKRFRCMLE-UHFFFAOYSA-N

Cite this record

CBID:63593 http://www.chembase.cn/molecule-63593.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
4-amino-6-chloropyrimidine-5-carbonitrile
IUPAC Traditional name
4-amino-6-chloropyrimidine-5-carbonitrile
Synonyms
4-Amino-6-chloropyrimidine-5-carbonitrile
CAS Number
60025-09-4
MDL Number
MFCD07761812
PubChem SID
162029332
PubChem CID
12278262

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 17.871984  H Acceptors
H Donor LogD (pH = 5.5) 0.49558383 
LogD (pH = 7.4) 0.49558505  Log P 0.49558508 
Molar Refractivity 39.3239 cm3 Polarizability 13.569122 Å3
Polar Surface Area 75.59 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
>95% expand Show data source
95+% expand Show data source
98% expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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