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387350-50-7 molecular structure
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4-[(4,6-dimethylpyrimidin-2-yl)(methyl)amino]benzoic acid

ChemBase ID: 10171
Molecular Formular: C14H15N3O2
Molecular Mass: 257.2878
Monoisotopic Mass: 257.11642674
SMILES and InChIs

SMILES:
c1c(nc(nc1C)N(C)c1ccc(cc1)C(=O)O)C
Canonical SMILES:
CN(c1nc(C)cc(n1)C)c1ccc(cc1)C(=O)O
InChI:
InChI=1S/C14H15N3O2/c1-9-8-10(2)16-14(15-9)17(3)12-6-4-11(5-7-12)13(18)19/h4-8H,1-3H3,(H,18,19)
InChIKey:
CWDJNWNZJJKIBB-UHFFFAOYSA-N

Cite this record

CBID:10171 http://www.chembase.cn/molecule-10171.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
4-[(4,6-dimethylpyrimidin-2-yl)(methyl)amino]benzoic acid
IUPAC Traditional name
4-[(4,6-dimethylpyrimidin-2-yl)(methyl)amino]benzoic acid
Synonyms
4-[(4,6-Dimethylpyrimidin-2-yl)(methyl)amino]benzoic acid
N-(4,6-Dimethylpyrimidin-2-yl)-N-methyl-4-amino-benzoic acid
CAS Number
387350-50-7
MDL Number
MFCD00203268
PubChem SID
160973478
PubChem CID
2736306

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 2736306 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 4.643783  H Acceptors
H Donor LogD (pH = 5.5) 1.3267068 
LogD (pH = 7.4) -0.43874446  Log P 1.9998194 
Molar Refractivity 72.4904 cm3 Polarizability 26.968601 Å3
Polar Surface Area 66.32 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Bioassay(PubChem)
Melting Point
172-174°C 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

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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