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100142-73-2 | 1H-Pyrazole-4-propanoic acid, 1-phenyl-
CAS No: 100142-73-2 Catalog No: AG00013Q MDL No:MFCD02181745
Product Description
Catalog Number:
AG00013Q
Chemical Name:
1H-Pyrazole-4-propanoic acid, 1-phenyl-
CAS Number:
100142-73-2
Molecular Formula:
C12H12N2O2
Molecular Weight:
216.2359
MDL Number:
MFCD02181745
IUPAC Name:
3-(1-phenylpyrazol-4-yl)propanoic acid
InChI:
InChI=1S/C12H12N2O2/c15-12(16)7-6-10-8-13-14(9-10)11-4-2-1-3-5-11/h1-5,8-9H,6-7H2,(H,15,16)
InChI Key:
NBHCOIXHQRCPQV-UHFFFAOYSA-N
SMILES:
OC(=O)CCc1cnn(c1)c1ccccc1
Properties
Complexity:
239
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
216.09g/mol
Formal Charge:
0
Heavy Atom Count:
16
Hydrogen Bond Acceptor Count:
3
Hydrogen Bond Donor Count:
1
Isotope Atom Count:
0
Molecular Weight:
216.24g/mol
Monoisotopic Mass:
216.09g/mol
Rotatable Bond Count:
4
Topological Polar Surface Area:
55.1A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
1.6
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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