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865774-33-0 molecular structure
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methyl 4-(4-amino-1H-imidazol-1-yl)benzoate

ChemBase ID: 813890
Molecular Formular: C11H11N3O2
Molecular Mass: 217.22394
Monoisotopic Mass: 217.08512661
SMILES and InChIs

SMILES:
c1(C(=O)OC)ccc(cc1)n1cnc(c1)N
Canonical SMILES:
COC(=O)c1ccc(cc1)n1cnc(c1)N
InChI:
InChI=1S/C11H11N3O2/c1-16-11(15)8-2-4-9(5-3-8)14-6-10(12)13-7-14/h2-7H,12H2,1H3
InChIKey:
MCDATOTZTTXGDN-UHFFFAOYSA-N

Cite this record

CBID:813890 http://www.chembase.cn/molecule-813890.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
methyl 4-(4-amino-1H-imidazol-1-yl)benzoate
IUPAC Traditional name
methyl 4-(4-aminoimidazol-1-yl)benzoate
Synonyms
methyl 4-(4-amino-1H-imidazol-1-yl)benzoate
CAS Number
865774-33-0

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
A&J Pharmtech AJA-O35998 external link Add to cart
Data Source Data ID Price
A&J Pharmtech
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Data Source Data ID

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 0.74454343  LogD (pH = 7.4) 1.463307 
Log P 1.5054189  Molar Refractivity 71.0456 cm3
Polarizability 22.976995 Å3 Polar Surface Area 70.14 Å2
Rotatable Bonds Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Product Information Bioassay(PubChem)
Purity
98% expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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