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1022919-86-3 | 3-Isoquinolinecarboxylic acid, 2-ethyl-1,2,3,4-tetrahydro-
CAS No: 1022919-86-3 Catalog No: AG00073Z MDL No:MFCD07186311
Product Description
Catalog Number:
AG00073Z
Chemical Name:
3-Isoquinolinecarboxylic acid, 2-ethyl-1,2,3,4-tetrahydro-
CAS Number:
1022919-86-3
Molecular Formula:
C12H15NO2
Molecular Weight:
205.2530
MDL Number:
MFCD07186311
IUPAC Name:
2-ethyl-3,4-dihydro-1H-isoquinoline-3-carboxylic acid
InChI:
InChI=1S/C12H15NO2/c1-2-13-8-10-6-4-3-5-9(10)7-11(13)12(14)15/h3-6,11H,2,7-8H2,1H3,(H,14,15)
InChI Key:
TXYDLJGQBRAFBU-UHFFFAOYSA-N
SMILES:
CCN1Cc2ccccc2CC1C(=O)O
Properties
Complexity:
242
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
205.11g/mol
Formal Charge:
0
Heavy Atom Count:
15
Hydrogen Bond Acceptor Count:
3
Hydrogen Bond Donor Count:
1
Isotope Atom Count:
0
Molecular Weight:
205.257g/mol
Monoisotopic Mass:
205.11g/mol
Rotatable Bond Count:
2
Topological Polar Surface Area:
40.5A^2
Undefined Atom Stereocenter Count:
1
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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