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126230-73-7 molecular structure
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2-tert-butylpyrimidine-5-carboxylic acid

ChemBase ID: 238823
Molecular Formular: C9H12N2O2
Molecular Mass: 180.20378
Monoisotopic Mass: 180.08987763
SMILES and InChIs

SMILES:
c1(ncc(C(=O)O)cn1)C(C)(C)C
Canonical SMILES:
OC(=O)c1cnc(nc1)C(C)(C)C
InChI:
InChI=1S/C9H12N2O2/c1-9(2,3)8-10-4-6(5-11-8)7(12)13/h4-5H,1-3H3,(H,12,13)
InChIKey:
YWTKTHQJHQUTGW-UHFFFAOYSA-N

Cite this record

CBID:238823 http://www.chembase.cn/molecule-238823.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
2-tert-butylpyrimidine-5-carboxylic acid
IUPAC Traditional name
2-tert-butylpyrimidine-5-carboxylic acid
Synonyms
2-tert-butylpyrimidine-5-carboxylic acid
CAS Number
126230-73-7
MDL Number
MFCD00835120
PubChem SID
164294733
PubChem CID
824799

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 824799 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 3.838252  H Acceptors
H Donor LogD (pH = 5.5) 0.23566838 
LogD (pH = 7.4) -1.373178  Log P 1.9023713 
Molar Refractivity 48.3053 cm3 Polarizability 18.189358 Å3
Polar Surface Area 63.08 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Product Information Bioassay(PubChem)
Hydrophobicity(logP)
1.726 expand Show data source
Purity
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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