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1021144-32-0 molecular structure
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4-(2-methyl-1H-1,3-benzodiazol-1-yl)benzoic acid

ChemBase ID: 53219
Molecular Formular: C15H12N2O2
Molecular Mass: 252.26798
Monoisotopic Mass: 252.08987763
SMILES and InChIs

SMILES:
c1ccc2c(c1)nc(n2c1ccc(cc1)C(=O)O)C
Canonical SMILES:
OC(=O)c1ccc(cc1)n1c(C)nc2c1cccc2
InChI:
InChI=1S/C15H12N2O2/c1-10-16-13-4-2-3-5-14(13)17(10)12-8-6-11(7-9-12)15(18)19/h2-9H,1H3,(H,18,19)
InChIKey:
WJBFLMFRFMTUMZ-UHFFFAOYSA-N

Cite this record

CBID:53219 http://www.chembase.cn/molecule-53219.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
4-(2-methyl-1H-1,3-benzodiazol-1-yl)benzoic acid
IUPAC Traditional name
4-(2-methyl-1,3-benzodiazol-1-yl)benzoic acid
Synonyms
4-(2-Methyl-1H-benzo[d]imidazol-1-yl)benzoic acid
CAS Number
1021144-32-0
MDL Number
MFCD13810991
PubChem SID
162057982
PubChem CID
28604606

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Matrix Scientific
057991 external link Add to cart Please log in.
Data Source Data ID
PubChem 28604606 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 4.626969  H Acceptors
H Donor LogD (pH = 5.5) 1.2297779 
LogD (pH = 7.4) -0.097839296  Log P 1.2708722 
Molar Refractivity 81.659 cm3 Polarizability 29.025856 Å3
Polar Surface Area 55.12 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

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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