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129042-60-0 | 1,3-Benzodioxole-5-propanoic acid, β-amino-
CAS No: 129042-60-0 Catalog No: AG000YSI MDL No:MFCD00736965
Product Description
Catalog Number:
AG000YSI
Chemical Name:
1,3-Benzodioxole-5-propanoic acid, β-amino-
CAS Number:
129042-60-0
Molecular Formula:
C10H11NO4
Molecular Weight:
209.1986
MDL Number:
MFCD00736965
IUPAC Name:
3-amino-3-(1,3-benzodioxol-5-yl)propanoic acid
InChI:
InChI=1S/C10H11NO4/c11-7(4-10(12)13)6-1-2-8-9(3-6)15-5-14-8/h1-3,7H,4-5,11H2,(H,12,13)
InChI Key:
DJWMFJZOSZPAHI-UHFFFAOYSA-N
SMILES:
OC(=O)CC(c1ccc2c(c1)OCO2)N
Properties
Complexity:
246
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
209.069g/mol
Formal Charge:
0
Heavy Atom Count:
15
Hydrogen Bond Acceptor Count:
5
Hydrogen Bond Donor Count:
2
Isotope Atom Count:
0
Molecular Weight:
209.201g/mol
Monoisotopic Mass:
209.069g/mol
Rotatable Bond Count:
3
Topological Polar Surface Area:
81.8A^2
Undefined Atom Stereocenter Count:
1
Undefined Bond Stereocenter Count:
0
XLogP3:
-2
Literature
| Title | Journal |
|---|---|
| Synthesis and SAR studies of 1,4-benzoxazine MenB inhibitors: novel antibacterial agents against Mycobacterium tuberculosis. | Bioorganic & medicinal chemistry letters 20101101 |
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