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94087-35-1 | 3-[2-(PYRROLIDIN-1-YL)ETHOXY]-1,2-BENZISOTHIAZOLE
CAS No: 94087-35-1 Catalog No: AG006SKT MDL No:
Product Description
Catalog Number:
AG006SKT
Chemical Name:
3-[2-(PYRROLIDIN-1-YL)ETHOXY]-1,2-BENZISOTHIAZOLE
CAS Number:
94087-35-1
Molecular Formula:
C13H16N2OS
Molecular Weight:
248.3439
IUPAC Name:
3-(2-pyrrolidin-1-ylethoxy)-1,2-benzothiazole
InChI:
InChI=1S/C13H16N2OS/c1-2-6-12-11(5-1)13(14-17-12)16-10-9-15-7-3-4-8-15/h1-2,5-6H,3-4,7-10H2
InChI Key:
HREWNDJVZGCYKC-UHFFFAOYSA-N
SMILES:
C1CCN(C1)CCOc1nsc2c1cccc2
EC Number:
301-929-7
Properties
Complexity:
246
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
248.098g/mol
Formal Charge:
0
Heavy Atom Count:
17
Hydrogen Bond Acceptor Count:
4
Hydrogen Bond Donor Count:
0
Isotope Atom Count:
0
Molecular Weight:
248.344g/mol
Monoisotopic Mass:
248.098g/mol
Rotatable Bond Count:
4
Topological Polar Surface Area:
53.6A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
3.2
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