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152628-00-7 molecular structure
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methyl 4-methyl-2-propyl-1H-1,3-benzodiazole-6-carboxylate

ChemBase ID: 798517
Molecular Formular: C13H16N2O2
Molecular Mass: 232.27834
Monoisotopic Mass: 232.12117776
SMILES and InChIs

SMILES:
c12[nH]c(nc1c(cc(c2)C(=O)OC)C)CCC
Canonical SMILES:
CCCc1nc2c([nH]1)cc(cc2C)C(=O)OC
InChI:
InChI=1S/C13H16N2O2/c1-4-5-11-14-10-7-9(13(16)17-3)6-8(2)12(10)15-11/h6-7H,4-5H2,1-3H3,(H,14,15)
InChIKey:
DEFDQXCQBZEOGY-UHFFFAOYSA-N

Cite this record

CBID:798517 http://www.chembase.cn/molecule-798517.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
methyl 4-methyl-2-propyl-1H-1,3-benzodiazole-6-carboxylate
IUPAC Traditional name
methyl 7-methyl-2-propyl-3H-1,3-benzodiazole-5-carboxylate
Synonyms
methyl 4-methyl-2-propyl-1h-benzimidazole-6-carboxylate
CAS Number
152628-00-7

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
A&J Pharmtech AJA-O11443 external link Add to cart
Data Source Data ID Price
A&J Pharmtech
AJA-O11443 external link Add to cart Please log in.
Data Source Data ID

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 11.214917  H Acceptors
H Donor LogD (pH = 5.5) 2.4613752 
LogD (pH = 7.4) 3.027511  Log P 3.0445716 
Molar Refractivity 65.7036 cm3 Polarizability 26.279432 Å3
Polar Surface Area 54.98 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Product Information Bioassay(PubChem)
Purity
97% expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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