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4786-61-2 molecular structure
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2-methoxy-4,6-dimethylpyrimidine-5-carboxylic acid

ChemBase ID: 291207
Molecular Formular: C8H10N2O3
Molecular Mass: 182.1766
Monoisotopic Mass: 182.06914219
SMILES and InChIs

SMILES:
O=C(c1c(C)nc(OC)nc1C)O
Canonical SMILES:
COc1nc(C)c(c(n1)C)C(=O)O
InChI:
InChI=1S/C8H10N2O3/c1-4-6(7(11)12)5(2)10-8(9-4)13-3/h1-3H3,(H,11,12)
InChIKey:
SHMZNFNWKYQOFV-UHFFFAOYSA-N

Cite this record

CBID:291207 http://www.chembase.cn/molecule-291207.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
2-methoxy-4,6-dimethylpyrimidine-5-carboxylic acid
IUPAC Traditional name
2-methoxy-4,6-dimethylpyrimidine-5-carboxylic acid
Synonyms
2-Methoxy-4,6-dimethylpyrimidine-5-carboxylic acid
CAS Number
4786-61-2
MDL Number
MFCD11847377
PubChem SID
180676738
PubChem CID
20982076

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Bide Pharmatech
BD230908 Please log in.
Data Source Data ID
PubChem 20982076 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 3.524816  H Acceptors
H Donor LogD (pH = 5.5) -1.4973425 
LogD (pH = 7.4) -2.883163  Log P 0.49117345 
Molar Refractivity 45.5707 cm3 Polarizability 17.027119 Å3
Polar Surface Area 72.31 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Product Information Bioassay(PubChem)
Purity
95+% expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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