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387350-52-9 molecular structure
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3-[(4,6-dimethylpyrimidin-2-yl)(methyl)amino]benzoic acid

ChemBase ID: 10172
Molecular Formular: C14H15N3O2
Molecular Mass: 257.2878
Monoisotopic Mass: 257.11642674
SMILES and InChIs

SMILES:
c1c(nc(nc1C)N(C)c1cc(ccc1)C(=O)O)C
Canonical SMILES:
Cc1cc(C)nc(n1)N(c1cccc(c1)C(=O)O)C
InChI:
InChI=1S/C14H15N3O2/c1-9-7-10(2)16-14(15-9)17(3)12-6-4-5-11(8-12)13(18)19/h4-8H,1-3H3,(H,18,19)
InChIKey:
RBXVYGAOARRNSJ-UHFFFAOYSA-N

Cite this record

CBID:10172 http://www.chembase.cn/molecule-10172.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
3-[(4,6-dimethylpyrimidin-2-yl)(methyl)amino]benzoic acid
IUPAC Traditional name
3-[(4,6-dimethylpyrimidin-2-yl)(methyl)amino]benzoic acid
Synonyms
2-[(3-Carboxyphenyl)(methyl)amino]-4,6-dimethylpyrimidine
3-[(4,6-Dimethylpyrimidin-2-yl)(methyl)amino]benzoic acid
N-(4,6-Dimethylpyrimidin-2-yl)-N-methyl-3-amino-benzoic acid
CAS Number
387350-52-9
MDL Number
MFCD00203266
PubChem SID
160973479
PubChem CID
2736305

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 2736305 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 4.7816358  H Acceptors
H Donor LogD (pH = 5.5) 1.4699596 
LogD (pH = 7.4) -0.29893786  Log P 2.0306153 
Molar Refractivity 72.4904 cm3 Polarizability 26.969168 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
168-170°C expand Show data source
Storage Warning
IRRITANT expand Show data source
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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