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333357-96-3 | 4-(3,4-dihydro-2(1H)-isoquinolinylmethyl)benzoic acid
CAS No: 333357-96-3 Catalog No: AG00C5T4 MDL No:MFCD00976439
Product Description
Catalog Number:
AG00C5T4
Chemical Name:
4-(3,4-dihydro-2(1H)-isoquinolinylmethyl)benzoic acid
CAS Number:
333357-96-3
Molecular Formula:
C17H17NO2
Molecular Weight:
267.3224
MDL Number:
MFCD00976439
IUPAC Name:
4-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)benzoic acid
InChI:
InChI=1S/C17H17NO2/c19-17(20)15-7-5-13(6-8-15)11-18-10-9-14-3-1-2-4-16(14)12-18/h1-8H,9-12H2,(H,19,20)
InChI Key:
YGDCSVTTWQYOCN-UHFFFAOYSA-N
SMILES:
OC(=O)c1ccc(cc1)CN1CCc2c(C1)cccc2
Properties
Complexity:
336
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
267.126g/mol
Formal Charge:
0
Heavy Atom Count:
20
Hydrogen Bond Acceptor Count:
3
Hydrogen Bond Donor Count:
1
Isotope Atom Count:
0
Molecular Weight:
267.328g/mol
Monoisotopic Mass:
267.126g/mol
Rotatable Bond Count:
3
Topological Polar Surface Area:
40.5A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
0.5
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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