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1030431-70-9 molecular structure
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4-chloro-2-methyl-6-(propan-2-yl)pyrimidine

ChemBase ID: 37132
Molecular Formular: C8H11ClN2
Molecular Mass: 170.63934
Monoisotopic Mass: 170.06107604
SMILES and InChIs

SMILES:
n1c(cc(nc1C)C(C)C)Cl
Canonical SMILES:
Clc1cc(nc(n1)C)C(C)C
InChI:
InChI=1S/C8H11ClN2/c1-5(2)7-4-8(9)11-6(3)10-7/h4-5H,1-3H3
InChIKey:
NBTQEPZTDCYJTE-UHFFFAOYSA-N

Cite this record

CBID:37132 http://www.chembase.cn/molecule-37132.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
4-chloro-2-methyl-6-(propan-2-yl)pyrimidine
IUPAC Traditional name
4-chloro-6-isopropyl-2-methylpyrimidine
Synonyms
4-Chloro-6-isopropyl-2-methylpyrimidine
CAS Number
1030431-70-9
MDL Number
MFCD11215299
PubChem SID
161000439
PubChem CID
25220467

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 25220467 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 2.7977173  LogD (pH = 7.4) 2.798658 
Log P 2.7986698  Molar Refractivity 47.0057 cm3
Polarizability 17.690022 Å3 Polar Surface Area 25.78 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
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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