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79023-51-1 | Isoquinoline, 3,4-dihydro-1,3,3-trimethyl-
CAS No: 79023-51-1 Catalog No: AG005NDU MDL No:MFCD00608546
Product Description
Catalog Number:
AG005NDU
Chemical Name:
Isoquinoline, 3,4-dihydro-1,3,3-trimethyl-
CAS Number:
79023-51-1
Molecular Formula:
C12H15N
Molecular Weight:
173.2542
MDL Number:
MFCD00608546
IUPAC Name:
1,3,3-trimethyl-4H-isoquinoline
InChI:
InChI=1S/C12H15N/c1-9-11-7-5-4-6-10(11)8-12(2,3)13-9/h4-7H,8H2,1-3H3
InChI Key:
HFNOAVXTUXLYNM-UHFFFAOYSA-N
SMILES:
CC1=NC(C)(C)Cc2c1cccc2
Properties
Complexity:
227
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
173.12g/mol
Formal Charge:
0
Heavy Atom Count:
13
Hydrogen Bond Acceptor Count:
1
Hydrogen Bond Donor Count:
0
Isotope Atom Count:
0
Molecular Weight:
173.259g/mol
Monoisotopic Mass:
173.12g/mol
Rotatable Bond Count:
0
Topological Polar Surface Area:
12.4A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
2.2
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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