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15846-19-2 molecular structure
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4-chloro-6-methoxypyrimidin-5-amine

ChemBase ID: 13520
Molecular Formular: C5H6ClN3O
Molecular Mass: 159.57364
Monoisotopic Mass: 159.01993951
SMILES and InChIs

SMILES:
c1(c(ncnc1OC)Cl)N
Canonical SMILES:
COc1ncnc(c1N)Cl
InChI:
InChI=1S/C5H6ClN3O/c1-10-5-3(7)4(6)8-2-9-5/h2H,7H2,1H3
InChIKey:
SDMMBMBLFCTDIJ-UHFFFAOYSA-N

Cite this record

CBID:13520 http://www.chembase.cn/molecule-13520.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
4-chloro-6-methoxypyrimidin-5-amine
IUPAC Traditional name
4-chloro-6-methoxypyrimidin-5-amine
Synonyms
4-chloro-6-methoxypyrimidin-5-amine
4-Chloro-6-methoxy-pyrimidin-5-ylamine
4-Chloro-6-methoxypyrimidin-5-amine
5-Amino-4-chloro-6-methoxypyrimidine
CAS Number
15846-19-2
MDL Number
MFCD01646119
PubChem SID
160976827
PubChem CID
817701

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 817701 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 18.54465  H Acceptors
H Donor LogD (pH = 5.5) 0.48181036 
LogD (pH = 7.4) 0.4818175  Log P 0.48181763 
Molar Refractivity 40.0655 cm3 Polarizability 14.254861 Å3
Polar Surface Area 61.03 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Melting Point
70 - 72°C expand Show data source
Hydrophobicity(logP)
1.368 expand Show data source
Storage Warning
IRRITANT expand Show data source
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

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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