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618440-68-9 | Benzothiazolium, 2-amino-3-(2-methoxy-2-oxoethyl)-, bromide
CAS No: 618440-68-9 Catalog No: AG01FMBR MDL No:MFCD22587652
Product Description
Catalog Number:
AG01FMBR
Chemical Name:
Benzothiazolium, 2-amino-3-(2-methoxy-2-oxoethyl)-, bromide
CAS Number:
618440-68-9
Molecular Formula:
C10H11BrN2O2S
Molecular Weight:
303.1755
MDL Number:
MFCD22587652
IUPAC Name:
methyl 2-(2-amino-1,3-benzothiazol-3-ium-3-yl)acetate;bromide
InChI:
InChI=1S/C10H10N2O2S.BrH/c1-14-9(13)6-12-7-4-2-3-5-8(7)15-10(12)11;/h2-5,11H,6H2,1H3;1H
InChI Key:
JBUANRJAKMFBJY-UHFFFAOYSA-N
SMILES:
COC(=O)C[n+]1c(N)sc2c1cccc2.[Br-]
Properties
Complexity:
250
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
2
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
301.972g/mol
Formal Charge:
0
Heavy Atom Count:
16
Hydrogen Bond Acceptor Count:
5
Hydrogen Bond Donor Count:
1
Isotope Atom Count:
0
Molecular Weight:
303.174g/mol
Monoisotopic Mass:
301.972g/mol
Rotatable Bond Count:
3
Topological Polar Surface Area:
84.4A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
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