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29053-62-1 | 1H-1,4-Diazepine-1-carboxaldehyde, hexahydro-
CAS No: 29053-62-1 Catalog No: AG002X6V MDL No:MFCD01318149
Product Description
Catalog Number:
AG002X6V
Chemical Name:
1H-1,4-Diazepine-1-carboxaldehyde, hexahydro-
CAS Number:
29053-62-1
Molecular Formula:
C6H12N2O
Molecular Weight:
128.1723
MDL Number:
MFCD01318149
IUPAC Name:
1,4-diazepane-1-carbaldehyde
InChI:
InChI=1S/C6H12N2O/c9-6-8-4-1-2-7-3-5-8/h6-7H,1-5H2
InChI Key:
RNNVQNMOFQXXTH-UHFFFAOYSA-N
SMILES:
O=CN1CCNCCC1
Properties
Complexity:
95.1
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
128.095g/mol
Formal Charge:
0
Heavy Atom Count:
9
Hydrogen Bond Acceptor Count:
2
Hydrogen Bond Donor Count:
1
Isotope Atom Count:
0
Molecular Weight:
128.175g/mol
Monoisotopic Mass:
128.095g/mol
Rotatable Bond Count:
0
Topological Polar Surface Area:
32.3A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
-0.6
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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