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403479-30-1 molecular structure
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1-benzyl-2-(methylsulfanyl)-1H-imidazole-5-carboxylic acid

ChemBase ID: 90440
Molecular Formular: C12H12N2O2S
Molecular Mass: 248.30088
Monoisotopic Mass: 248.06194863
SMILES and InChIs

SMILES:
n1(c(cnc1SC)C(=O)O)Cc1ccccc1
Canonical SMILES:
CSc1ncc(n1Cc1ccccc1)C(=O)O
InChI:
InChI=1S/C12H12N2O2S/c1-17-12-13-7-10(11(15)16)14(12)8-9-5-3-2-4-6-9/h2-7H,8H2,1H3,(H,15,16)
InChIKey:
IZYNFRZAKQERPQ-UHFFFAOYSA-N

Cite this record

CBID:90440 http://www.chembase.cn/molecule-90440.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
1-benzyl-2-(methylsulfanyl)-1H-imidazole-5-carboxylic acid
IUPAC Traditional name
3-benzyl-2-(methylsulfanyl)imidazole-4-carboxylic acid
Synonyms
1-Benzyl-2-(methylthio)-1H-imidazole-5-carboxylic acid
1-benzyl-2-(methylsulfanyl)-1H-imidazole-5-carboxylic acid
CAS Number
403479-30-1
MDL Number
MFCD04974044
PubChem SID
162077248
PubChem CID
2795485

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 2795485 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 2.3875227  H Acceptors
H Donor LogD (pH = 5.5) 0.551907 
LogD (pH = 7.4) -0.7214183  Log P 2.0005739 
Molar Refractivity 67.888 cm3 Polarizability 25.748257 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
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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