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927803-31-4 molecular structure
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2-(propan-2-yl)pyrimidine-5-carboxylic acid

ChemBase ID: 31905
Molecular Formular: C8H10N2O2
Molecular Mass: 166.1772
Monoisotopic Mass: 166.07422757
SMILES and InChIs

SMILES:
c1(C(=O)O)cnc(nc1)C(C)C
Canonical SMILES:
CC(c1ncc(cn1)C(=O)O)C
InChI:
InChI=1S/C8H10N2O2/c1-5(2)7-9-3-6(4-10-7)8(11)12/h3-5H,1-2H3,(H,11,12)
InChIKey:
UDIFLHTYAHFUAJ-UHFFFAOYSA-N

Cite this record

CBID:31905 http://www.chembase.cn/molecule-31905.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
2-(propan-2-yl)pyrimidine-5-carboxylic acid
IUPAC Traditional name
2-isopropylpyrimidine-5-carboxylic acid
Synonyms
2-Isopropyl-pyrimidine-5-carboxylic acid
2-isopropylpyrimidine-5-carboxylic acid
CAS Number
927803-31-4
MDL Number
MFCD09054857
PubChem SID
160995212
PubChem CID
24903620

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 24903620 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 3.8404503  H Acceptors
H Donor LogD (pH = 5.5) -0.3524459 
LogD (pH = 7.4) -1.9621269  Log P 1.3124571 
Molar Refractivity 43.8043 cm3 Polarizability 16.360537 Å3
Polar Surface Area 63.08 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Safety Information Bioassay(PubChem)
Storage Warning
IRRITANT expand Show data source
MSDS Link
Download expand Show data source
TSCA Listed
false expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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