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231958-04-6 | Benzoic acid, 3-[[(1,1-dimethylethoxy)carbonyl]amino]-4-methyl-
CAS No: 231958-04-6 Catalog No: AG002MH3 MDL No:MFCD01861378
Product Description
Catalog Number:
AG002MH3
Chemical Name:
Benzoic acid, 3-[[(1,1-dimethylethoxy)carbonyl]amino]-4-methyl-
CAS Number:
231958-04-6
Molecular Formula:
C13H17NO4
Molecular Weight:
251.2784
MDL Number:
MFCD01861378
IUPAC Name:
4-methyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]benzoic acid
InChI:
InChI=1S/C13H17NO4/c1-8-5-6-9(11(15)16)7-10(8)14-12(17)18-13(2,3)4/h5-7H,1-4H3,(H,14,17)(H,15,16)
InChI Key:
ITZUJURBEZPZOD-UHFFFAOYSA-N
SMILES:
O=C(Nc1cc(ccc1C)C(=O)O)OC(C)(C)C
Properties
Complexity:
321
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
251.116g/mol
Formal Charge:
0
Heavy Atom Count:
18
Hydrogen Bond Acceptor Count:
4
Hydrogen Bond Donor Count:
2
Isotope Atom Count:
0
Molecular Weight:
251.282g/mol
Monoisotopic Mass:
251.116g/mol
Rotatable Bond Count:
4
Topological Polar Surface Area:
75.6A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
2.1
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