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3-[5-(propan-2-yl)pyrimidin-4-yl]benzoic acid

ChemBase ID: 370478
Molecular Formular: C14H14N2O2
Molecular Mass: 242.27316
Monoisotopic Mass: 242.1055277
SMILES and InChIs

SMILES:
c1(c(C(C)C)cncn1)c1cc(C(=O)O)ccc1
Canonical SMILES:
CC(c1cncnc1c1cccc(c1)C(=O)O)C
InChI:
InChI=1S/C14H14N2O2/c1-9(2)12-7-15-8-16-13(12)10-4-3-5-11(6-10)14(17)18/h3-9H,1-2H3,(H,17,18)
InChIKey:
RUMQKEGORGHQPG-UHFFFAOYSA-N

Cite this record

CBID:370478 http://www.chembase.cn/molecule-370478.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
3-[5-(propan-2-yl)pyrimidin-4-yl]benzoic acid
IUPAC Traditional name
3-(5-isopropylpyrimidin-4-yl)benzoic acid
Synonyms
3-(5-isopropylpyrimidin-4-yl)benzoic acid

DATA SOURCES

DATA SOURCES

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Data Source Data ID
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CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem 供应商提供(Chembridge)
Acid pKa 3.9585116  H Acceptors
H Donor LogD (pH = 5.5) 1.4326819 
LogD (pH = 7.4) -0.19884825  Log P 2.9854033 
Molar Refractivity 68.9335 cm3 Polarizability 27.261452 Å3
Polar Surface Area 63.08 Å2 Rotatable Bonds
Lipinski's Rule of Five true 
H Acceptors H Donor
Log P 2.77  LOG S -3.33 
Polar Surface Area 63.08 Å2 Rotatable Bonds

PROPERTIES

PROPERTIES

Bioassay(PubChem)

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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