Home > Compound List > Compound details
92437-43-9 molecular structure
click picture or here to close

2-methyl-1-phenyl-1H-1,3-benzodiazole-5-carboxylic acid

ChemBase ID: 10938
Molecular Formular: C15H12N2O2
Molecular Mass: 252.26798
Monoisotopic Mass: 252.08987763
SMILES and InChIs

SMILES:
c1(nc2c(n1c1ccccc1)ccc(C(=O)O)c2)C
Canonical SMILES:
OC(=O)c1ccc2c(c1)nc(n2c1ccccc1)C
InChI:
InChI=1S/C15H12N2O2/c1-10-16-13-9-11(15(18)19)7-8-14(13)17(10)12-5-3-2-4-6-12/h2-9H,1H3,(H,18,19)
InChIKey:
HLIJMHKQYSUDOJ-UHFFFAOYSA-N

Cite this record

CBID:10938 http://www.chembase.cn/molecule-10938.html

Collapse All Expand All

NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
2-methyl-1-phenyl-1H-1,3-benzodiazole-5-carboxylic acid
IUPAC Traditional name
2-methyl-1-phenyl-1,3-benzodiazole-5-carboxylic acid
Synonyms
2-Methyl-1-phenyl-1H-benzoimidazole-5-carboxylic acid
2-Methyl-1-phenyl-1H-benzo[d]imidazole-5-carboxylic acid
CAS Number
92437-43-9
MDL Number
MFCD00218479
PubChem SID
160974245
PubChem CID
619926

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 2.1425881  H Acceptors
H Donor LogD (pH = 5.5) 1.2257394 
LogD (pH = 7.4) 0.10421336  Log P 1.3174379 
Molar Refractivity 81.659 cm3 Polarizability 29.03034 Å3
Polar Surface Area 55.12 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Melting Point
210 - 212°C expand Show data source
Hydrophobicity(logP)
3.751 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
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