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119923-27-2 molecular structure
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(2E)-3-(2,4-dimethoxypyrimidin-5-yl)prop-2-enoic acid

ChemBase ID: 130996
Molecular Formular: C9H10N2O4
Molecular Mass: 210.1867
Monoisotopic Mass: 210.06405681
SMILES and InChIs

SMILES:
COc1c(cnc(n1)OC)/C=C/C(=O)O
Canonical SMILES:
COc1nc(OC)ncc1/C=C/C(=O)O
InChI:
InChI=1S/C9H10N2O4/c1-14-8-6(3-4-7(12)13)5-10-9(11-8)15-2/h3-5H,1-2H3,(H,12,13)/b4-3+
InChIKey:
MJGYRIKINWQSPO-ONEGZZNKSA-N

Cite this record

CBID:130996 http://www.chembase.cn/molecule-130996.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
(2E)-3-(2,4-dimethoxypyrimidin-5-yl)prop-2-enoic acid
IUPAC Traditional name
(2E)-3-(2,4-dimethoxypyrimidin-5-yl)prop-2-enoic acid
Synonyms
(E)-5-(2-Carboxyvinyl)-2,4-dimethoxypyrimidine
CAS Number
119923-27-2
MDL Number
MFCD00153935
PubChem SID
162225274
24892980
PubChem CID
688432

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Sigma Aldrich
C7681 external link Add to cart Please log in.
Data Source Data ID
PubChem 688432 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 3.2887251  H Acceptors
H Donor LogD (pH = 5.5) -1.1222353 
LogD (pH = 7.4) -2.2777164  Log P 0.85409695 
Molar Refractivity 52.9101 cm3 Polarizability 19.569424 Å3
Polar Surface Area 81.54 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Safety Information Bioassay(PubChem)
German water hazard class
3 expand Show data source
Personal Protective Equipment
Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter expand Show data source
Storage Temperature
-20°C expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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