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1083401-18-6 molecular structure
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3-[2-(dimethylamino)pyrimidin-4-yl]benzoic acid

ChemBase ID: 53222
Molecular Formular: C13H13N3O2
Molecular Mass: 243.26122
Monoisotopic Mass: 243.10077667
SMILES and InChIs

SMILES:
c1cc(nc(n1)N(C)C)c1cccc(c1)C(=O)O
Canonical SMILES:
CN(c1nccc(n1)c1cccc(c1)C(=O)O)C
InChI:
InChI=1S/C13H13N3O2/c1-16(2)13-14-7-6-11(15-13)9-4-3-5-10(8-9)12(17)18/h3-8H,1-2H3,(H,17,18)
InChIKey:
AWTFZWNIBPYPIA-UHFFFAOYSA-N

Cite this record

CBID:53222 http://www.chembase.cn/molecule-53222.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
3-[2-(dimethylamino)pyrimidin-4-yl]benzoic acid
IUPAC Traditional name
3-[2-(dimethylamino)pyrimidin-4-yl]benzoic acid
Synonyms
3-(2-(Dimethylamino)pyrimidin-4-yl)benzoic acid
CAS Number
1083401-18-6
MDL Number
MFCD14585045
PubChem SID
162057985
PubChem CID
46835757

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Matrix Scientific
057996 external link Add to cart Please log in.
Data Source Data ID
PubChem 46835757 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
LogD (pH = 7.4) -0.65417105  Log P 2.0247216 
Molar Refractivity 69.1173 cm3 Polarizability 26.630556 Å3
Polar Surface Area 66.32 Å2 Rotatable Bonds
Lipinski's Rule of Five true  Acid pKa 4.16423 
H Acceptors H Donor
LogD (pH = 5.5) 0.97255665 

PROPERTIES

PROPERTIES

Safety Information Product Information Bioassay(PubChem)
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

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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