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4442-59-5 | (2,3-Dihydrobenzo[b][1,4]dioxin-2-yl)methanamine
CAS No: 4442-59-5 Catalog No: AG003VGM MDL No:MFCD00203985
Product Description
Catalog Number:
AG003VGM
Chemical Name:
(2,3-Dihydrobenzo[b][1,4]dioxin-2-yl)methanamine
CAS Number:
4442-59-5
Molecular Formula:
C9H11NO2
Molecular Weight:
165.1891
MDL Number:
MFCD00203985
IUPAC Name:
2,3-dihydro-1,4-benzodioxin-3-ylmethanamine
InChI:
InChI=1S/C9H11NO2/c10-5-7-6-11-8-3-1-2-4-9(8)12-7/h1-4,7H,5-6,10H2
InChI Key:
JHNURUNMNRSGRO-UHFFFAOYSA-N
SMILES:
NCC1COc2c(O1)cccc2
EC Number:
224-671-6
NSC Number:
116045
Properties
Complexity:
152
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
165.079g/mol
Formal Charge:
0
Heavy Atom Count:
12
Hydrogen Bond Acceptor Count:
3
Hydrogen Bond Donor Count:
1
Isotope Atom Count:
0
Molecular Weight:
165.192g/mol
Monoisotopic Mass:
165.079g/mol
Rotatable Bond Count:
1
Topological Polar Surface Area:
44.5A^2
Undefined Atom Stereocenter Count:
1
Undefined Bond Stereocenter Count:
0
XLogP3:
0.8
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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