2-Aminomethyl-4-t-butyl-6-iodophenol

HCID 119286

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Basic information

CAS: 58456-91-0
Standard SMILES: CC(C)(C)c1cc(I)c(O)c(CN)c1
InChIKey: SSEAPVMQZPKNQZ-UHFFFAOYSA-N
Molecular formula: C11H16INO
Average molar mass: 305.15 g/mol
Monoisotopic mass: 305.02766

Names & identifiers

Preferred name: 2-Aminomethyl-4-t-butyl-6-iodophenol
IUPAC: 2-(aminomethyl)-4-tert-butyl-6-iodophenol
English name: 2-aminomethyl-4-t-butyl-6-iodophenol
Molecular formula: C11H16INO
Molecular weight: 305.16

Names & synonyms

58456-91-02-Aminomethyl-4-t-butyl-6-iodophenolMK-4472-(Aminomethyl)-4-(1,1-dimethylethyl)-6-iodophenolCB5LMS3SYKPhenol, 2-(aminomethyl)-4-(1,1-dimethylethyl)-6-iodo-DTXSID002071532-AMINOMETHYL-4-TERT-BUTYL-6-IODOPHENOLMK447RefChem:85391DTXCID001296442-aminomethyl-4-butyl-6-iodophenyl

Show more names

6-Iodo-2-(aminomethyl)-4-tert-butylphenol

2-(aminomethyl)-4-tert-butyl-6-iodophenolPhenol,2-(aminomethyl)-4-(1,1-dimethylethyl)-6-iodo-MK 447SCHEMBL888409CHEMBL279581orb1709114SSEAPVMQZPKNQZ-UHFFFAOYSA-NICA45691

Database identifiers

CAS: 58456-91-0
PubChem CID: 119286
DTXSID: DTXSID00207153
ChEMBL: CHEMBL279581
UNII: CB5LMS3SYK
Nikkaji: J22.663G

Properties

Computed structural properties

XLogP: 3.3
Topological polar surface area: 46.3 Å²
Hydrogen bond donors: 2
Hydrogen bond acceptors: 2
Rotatable bonds: 2
Heavy atoms: 14
Formal charge: 0
Complexity: 190

Physicochemical properties

Melting point: 146 · 146-146.5 °C (decomp)
Boiling point: 306.9 · 306.9±42.0 °C(Predicted)
Density: 1.552 · 1.552±0.06 g/cm3(Predicted)
storage temp.: -20 °C · Store at -20°C
solubility: Soluble in DMSO
pka: 7.3 · 7.30±0.50(Predicted)

Chemistry & industry

Applications

UsesMK-447 is a free radical scavenger, also a nonsteroidal antiinflammatory agent, and enhances the formation of the endoperoxide, PGH2, and other prostaglandins.