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505078-93-3 molecular structure
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2-(propan-2-yl)-1H-1,3-benzodiazole-5-carboxylic acid

ChemBase ID: 18643
Molecular Formular: C11H12N2O2
Molecular Mass: 204.22518
Monoisotopic Mass: 204.08987763
SMILES and InChIs

SMILES:
n1c([nH]c2c1cc(C(=O)O)cc2)C(C)C
Canonical SMILES:
CC(c1[nH]c2c(n1)cc(cc2)C(=O)O)C
InChI:
InChI=1S/C11H12N2O2/c1-6(2)10-12-8-4-3-7(11(14)15)5-9(8)13-10/h3-6H,1-2H3,(H,12,13)(H,14,15)
InChIKey:
CTKJAGJXHFWLPG-UHFFFAOYSA-N

Cite this record

CBID:18643 http://www.chembase.cn/molecule-18643.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
2-(propan-2-yl)-1H-1,3-benzodiazole-5-carboxylic acid
IUPAC Traditional name
2-isopropyl-1H-1,3-benzodiazole-5-carboxylic acid
Synonyms
2-Isopropyl-1H-benzoimidazole-5-carboxylic acid
CAS Number
505078-93-3
MDL Number
MFCD03042800
PubChem SID
160981950
PubChem CID
820745

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Matrix Scientific
020805 external link Add to cart Please log in.
Data Source Data ID
PubChem 820745 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 2.3326628  H Acceptors
H Donor LogD (pH = 5.5) 0.6182385 
LogD (pH = 7.4) -0.35286748  Log P 0.6766914 
Molar Refractivity 55.8668 cm3 Polarizability 22.413591 Å3
Polar Surface Area 65.98 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Safety Information Bioassay(PubChem)
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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