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851984-15-1 molecular structure
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6-chloro-5-fluoropyrimidin-4-amine

ChemBase ID: 59443
Molecular Formular: C4H3ClFN3
Molecular Mass: 147.5381232
Monoisotopic Mass: 146.99995301
SMILES and InChIs

SMILES:
c1nc(c(c(n1)N)F)Cl
Canonical SMILES:
Fc1c(N)ncnc1Cl
InChI:
InChI=1S/C4H3ClFN3/c5-3-2(6)4(7)9-1-8-3/h1H,(H2,7,8,9)
InChIKey:
FEIFDRDCVMVUJA-UHFFFAOYSA-N

Cite this record

CBID:59443 http://www.chembase.cn/molecule-59443.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
6-chloro-5-fluoropyrimidin-4-amine
IUPAC Traditional name
6-chloro-5-fluoropyrimidin-4-amine
Synonyms
4-Amino-6-chloro-5-fluoropyrimidine
6-Chloro-5-fluoropyrimidin-4-amine
CAS Number
851984-15-1
MDL Number
MFCD14706712
PubChem SID
162064206
PubChem CID
53487969

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 16.855347  H Acceptors
H Donor LogD (pH = 5.5) 0.7820474 
LogD (pH = 7.4) 0.782189  Log P 0.7821908 
Molar Refractivity 33.8187 cm3 Polarizability 11.547649 Å3
Polar Surface Area 51.8 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Safety Information Product Information Bioassay(PubChem)
Storage Warning
IRRITANT-HARMFUL, AVOID SKIN CONTACT 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
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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