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2197055-18-6 | "2-amino-3-(2-methoxy-2-oxoethyl)-6,7-dihydro-[1,4]dioxino[2',3':4,5]benzo[1,2-d]thiazol-3-ium bromide"
CAS No: 2197055-18-6 Catalog No: AG01FMCC MDL No:MFCD22587661
Product Description
Catalog Number:
AG01FMCC
Chemical Name:
"2-amino-3-(2-methoxy-2-oxoethyl)-6,7-dihydro-[1,4]dioxino[2',3':4,5]benzo[1,2-d]thiazol-3-ium bromide"
CAS Number:
2197055-18-6
Molecular Formula:
C12H13BrN2O4S
Molecular Weight:
361.2116
MDL Number:
MFCD22587661
IUPAC Name:
methyl 2-(2-amino-6,7-dihydro-[1,4]dioxino[2,3-f][1,3]benzothiazol-3-ium-3-yl)acetate;bromide
InChI:
InChI=1S/C12H12N2O4S.BrH/c1-16-11(15)6-14-7-4-8-9(18-3-2-17-8)5-10(7)19-12(14)13;/h4-5,13H,2-3,6H2,1H3;1H
InChI Key:
YGHZGMQQLUBSNT-UHFFFAOYSA-N
SMILES:
COC(=O)C[n+]1c(N)sc2c1cc1OCCOc1c2.[Br-]
Properties
Complexity:
357
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
2
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
359.978g/mol
Formal Charge:
0
Heavy Atom Count:
20
Hydrogen Bond Acceptor Count:
7
Hydrogen Bond Donor Count:
1
Isotope Atom Count:
0
Molecular Weight:
361.21g/mol
Monoisotopic Mass:
359.978g/mol
Rotatable Bond Count:
3
Topological Polar Surface Area:
103A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
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