1H-Imidazole-5-propanoic acid, 4-bromo-1-methyl-2-(methylthio)-beta-oxo-, 1,1-dimethylethyl ester

HCID 178498

Notes Reactions

Substructure search Find similar structures

Basic information

CAS: 138407-31-5
Standard SMILES: CSc1nc(Br)c(C(=O)CC(=O)OC(C)(C)C)n1C
InChIKey: IAHTWHWOKIRNLC-UHFFFAOYSA-N
Molecular formula: C12H17BrN2O3S
Average molar mass: 349.25 g/mol
Monoisotopic mass: 348.01433

Names & identifiers

Preferred name: 1H-Imidazole-5-propanoic acid, 4-bromo-1-methyl-2-(methylthio)-beta-oxo-, 1,1-dimethylethyl ester
IUPAC: tert-butyl 3-(5-bromo-3-methyl-2-methylsulfanylimidazol-4-yl)-3-oxopropanoate

Names & synonyms

1H-Imidazole-5-propanoic acid, 4-bromo-1-methyl-2-(methylthio)-beta-oxo-, 1,1-dimethylethyl ester138407-31-5DTXSID30160666RefChem:238279DTXCID2083157tert-Butyl 3-[4-bromo-1-methyl-2-(methylsulfanyl)-1H-imidazol-5-yl]-3-oxopropanoate

Database identifiers

CAS: 138407-31-5
PubChem CID: 178498
DTXSID: DTXSID30160666

Properties

Computed structural properties

XLogP: 2.9
Topological polar surface area: 86.5 Å²
Hydrogen bond donors: 0
Hydrogen bond acceptors: 5
Rotatable bonds: 6
Heavy atoms: 19
Formal charge: 0
Complexity: 359

Related reactions

0 records

New reaction record

No reaction records under the current filter.

Compound notes

Loading…