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1553-60-2 | Benzeneacetic acid, 4-(2-methylpropyl)-
CAS No: 1553-60-2 Catalog No: AG001NTA MDL No:MFCD00864374
Product Description
Catalog Number:
AG001NTA
Chemical Name:
Benzeneacetic acid, 4-(2-methylpropyl)-
CAS Number:
1553-60-2
Molecular Formula:
C12H16O2
Molecular Weight:
192.2542
MDL Number:
MFCD00864374
IUPAC Name:
2-[4-(2-methylpropyl)phenyl]acetic acid
InChI:
InChI=1S/C12H16O2/c1-9(2)7-10-3-5-11(6-4-10)8-12(13)14/h3-6,9H,7-8H2,1-2H3,(H,13,14)
InChI Key:
CYWFCPPBTWOZSF-UHFFFAOYSA-N
SMILES:
CC(Cc1ccc(cc1)CC(=O)O)C
EC Number:
216-302-2
UNII:
5V4WIX44VI
NSC Number:
99976
Properties
Complexity:
179
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
192.115g/mol
Formal Charge:
0
Heavy Atom Count:
14
Hydrogen Bond Acceptor Count:
2
Hydrogen Bond Donor Count:
1
Isotope Atom Count:
0
Molecular Weight:
192.258g/mol
Monoisotopic Mass:
192.115g/mol
Rotatable Bond Count:
4
Topological Polar Surface Area:
37.3A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
3.1
Literature
| Title | Journal |
|---|---|
| Toxicological evaluation of acyl glucuronides utilizing half-lives, peptide adducts, and immunostimulation assays. | Toxicology in vitro : an international journal published in association with BIBRA 20151225 |
| Translating clinical findings into knowledge in drug safety evaluation--drug induced liver injury prediction system (DILIps). | PLoS computational biology 20111201 |
| A predictive ligand-based Bayesian model for human drug-induced liver injury. | Drug metabolism and disposition: the biological fate of chemicals 20101201 |
| Synthesis and SAR studies of 1,4-benzoxazine MenB inhibitors: novel antibacterial agents against Mycobacterium tuberculosis. | Bioorganic & medicinal chemistry letters 20101101 |
| Integrated HPLC-MS and (1)H-NMR spectroscopic studies on acyl migration reaction kinetics of model drug ester glucuronides. | Xenobiotica; the fate of foreign compounds in biological systems 20100101 |
| A systematic review of NSAIDs withdrawn from the market due to hepatotoxicity: lessons learned from the bromfenac experience. | Pharmacoepidemiology and drug safety 20060401 |
| Design and synthesis of non-peptidic inhibitors for the Syk C-terminal SH2 domain based on structure-based in-silico screening. | Journal of medicinal chemistry 20011220 |
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