Home > Compound List > Compound details
74356-36-8 molecular structure
click picture or here to close

2,4-dimethylpyrimidine-5-carboxylic acid

ChemBase ID: 30479
Molecular Formular: C7H8N2O2
Molecular Mass: 152.15062
Monoisotopic Mass: 152.05857751
SMILES and InChIs

SMILES:
c1(c(nc(nc1)C)C)C(=O)O
Canonical SMILES:
Cc1ncc(c(n1)C)C(=O)O
InChI:
InChI=1S/C7H8N2O2/c1-4-6(7(10)11)3-8-5(2)9-4/h3H,1-2H3,(H,10,11)
InChIKey:
FEFGZJBHDQRFOS-UHFFFAOYSA-N

Cite this record

CBID:30479 http://www.chembase.cn/molecule-30479.html

Collapse All Expand All

NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
2,4-dimethylpyrimidine-5-carboxylic acid
IUPAC Traditional name
2,4-dimethylpyrimidine-5-carboxylic acid
Synonyms
2,4-dimethylpyrimidine-5-carboxylic acid
2,4-Dimethyl-pyrimidine-5-carboxylic acid
CAS Number
74356-36-8
MDL Number
MFCD07391755
PubChem SID
160993786
PubChem CID
6487595

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 3.717167  H Acceptors
H Donor LogD (pH = 5.5) -1.5047994 
LogD (pH = 7.4) -3.0276048  Log P 0.171336 
Molar Refractivity 39.1944 cm3 Polarizability 14.463035 Å3
Polar Surface Area 63.08 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Melting Point
151 - 153°C expand Show data source
Hydrophobicity(logP)
0.598 expand Show data source
Storage Warning
IRRITANT expand Show data source
MSDS Link
Download expand Show data source
TSCA Listed
false expand Show data source
Purity
95% expand Show data source
98% expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

From Suppliers Google Scholar IconGoogle Scholar PubMed iconPubMed Google Books IconGoogle Books
    No data available
  • Searching...Please wait...

PATENTS

PATENTS

PubChem iconPubChem Patent Google Patent Search IconGoogle Patent

INTERNET

INTERNET

Baidu iconBaidu google iconGoogle