1-(3-Isothiocyatobenzyl)-4-[2-(3,4-dihydro-2H-1-benzopyran-6-yl)-5-oxazolyl]

Catalog Number

ACM155863017-2

CAS

155863-01-7

IUPAC Name

2-(3,4-dihydro-2H-chromen-6-yl)-5-[1-[(3-isothiocyanatophenyl)methyl]pyridin-1-ium-4-yl]-1,3-oxazole;bromide

Molecular Weight

506.41

Molecular Formula

C25H20BrN3O2S

Canonical SMILES

C1CC2=C(C=CC(=C2)C3=NC=C(O3)C4=CC=[N+](C=C4)CC5=CC(=CC=C5)N=C=S)OC1.[Br-]

InChI

InChI=1S/C25H20N3O2S.BrH/c31-17-27-22-5-1-3-18(13-22)16-28-10-8-19(9-11-28)24-15-26-25(30-24)21-6-7-23-20(14-21)4-2-12-29-23;/h1,3,5-11,13-15H,2,4,12,16H2;1H/q+1;/p-1

InChI Key

ZLHULGGTEHEJGJ-UHFFFAOYSA-M

Purity

90%+

Appearance

Yellow crystalline

Storage

Stored at -20 °C

• Catalog Number: ACM155863017-2
• CAS: 155863-01-7
• IUPAC Name: 2-(3,4-dihydro-2H-chromen-6-yl)-5-[1-[(3-isothiocyanatophenyl)methyl]pyridin-1-ium-4-yl]-1,3-oxazole;bromide
• Molecular Weight: 506.41
• Molecular Formula: C25H20BrN3O2S
• Canonical SMILES: C1CC2=C(C=CC(=C2)C3=NC=C(O3)C4=CC=[N+](C=C4)CC5=CC(=CC=C5)N=C=S)OC1.[Br-]
• InChI: InChI=1S/C25H20N3O2S.BrH/c31-17-27-22-5-1-3-18(13-22)16-28-10-8-19(9-11-28)24-15-26-25(30-24)21-6-7-23-20(14-21)4-2-12-29-23;/h1,3,5-11,13-15H,2,4,12,16H2;1H/q+1;/p-1
• InChI Key: ZLHULGGTEHEJGJ-UHFFFAOYSA-M
• Purity: 90%+
• Appearance: Yellow crystalline
• Storage: Stored at -20 °C