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159691-33-5 | Benzoic acid, 4-(1-piperidinylmethyl)-
CAS No: 159691-33-5 Catalog No: AG001RBB MDL No:MFCD05240080
Product Description
Catalog Number:
AG001RBB
Chemical Name:
Benzoic acid, 4-(1-piperidinylmethyl)-
CAS Number:
159691-33-5
Molecular Formula:
C13H17NO2
Molecular Weight:
219.2796
MDL Number:
MFCD05240080
IUPAC Name:
4-(piperidin-1-ylmethyl)benzoic acid
InChI:
InChI=1S/C13H17NO2/c15-13(16)12-6-4-11(5-7-12)10-14-8-2-1-3-9-14/h4-7H,1-3,8-10H2,(H,15,16)
InChI Key:
RNCCMTVMMFUIKR-UHFFFAOYSA-N
SMILES:
OC(=O)c1ccc(cc1)CN1CCCCC1
Properties
Complexity:
228
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
219.126g/mol
Formal Charge:
0
Heavy Atom Count:
16
Hydrogen Bond Acceptor Count:
3
Hydrogen Bond Donor Count:
1
Isotope Atom Count:
0
Molecular Weight:
219.284g/mol
Monoisotopic Mass:
219.126g/mol
Rotatable Bond Count:
3
Topological Polar Surface Area:
40.5A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
-0.2
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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