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138621-63-3 | 1,4-Benzodioxin-6-propanoic acid, β-amino-2,3-dihydro-
CAS No: 138621-63-3 Catalog No: AG0018W6 MDL No:
Product Description
Catalog Number:
AG0018W6
Chemical Name:
1,4-Benzodioxin-6-propanoic acid, β-amino-2,3-dihydro-
CAS Number:
138621-63-3
Molecular Formula:
C11H13NO4
Molecular Weight:
223.2252
IUPAC Name:
3-amino-3-(2,3-dihydro-1,4-benzodioxin-6-yl)propanoic acid
InChI:
InChI=1S/C11H13NO4/c12-8(6-11(13)14)7-1-2-9-10(5-7)16-4-3-15-9/h1-2,5,8H,3-4,6,12H2,(H,13,14)
InChI Key:
CAGUEQZBLIGCEU-UHFFFAOYSA-N
SMILES:
OC(=O)CC(c1ccc2c(c1)OCCO2)N
Properties
Complexity:
258
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
223.084g/mol
Formal Charge:
0
Heavy Atom Count:
16
Hydrogen Bond Acceptor Count:
5
Hydrogen Bond Donor Count:
2
Isotope Atom Count:
0
Molecular Weight:
223.228g/mol
Monoisotopic Mass:
223.084g/mol
Rotatable Bond Count:
3
Topological Polar Surface Area:
81.8A^2
Undefined Atom Stereocenter Count:
1
Undefined Bond Stereocenter Count:
0
XLogP3:
-2.3
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