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1155137-33-9 | 4-{[(tert-butoxy)carbonyl]amino}-5-chloro-2-methoxybenzoic acid
CAS No: 1155137-33-9 Catalog No: AG019SDP MDL No:MFCD02682168
Product Description
Catalog Number:
AG019SDP
Chemical Name:
4-{[(tert-butoxy)carbonyl]amino}-5-chloro-2-methoxybenzoic acid
CAS Number:
1155137-33-9
Molecular Formula:
C13H16ClNO5
Molecular Weight:
301.7228
MDL Number:
MFCD02682168
IUPAC Name:
5-chloro-2-methoxy-4-[(2-methylpropan-2-yl)oxycarbonylamino]benzoic acid
InChI:
InChI=1S/C13H16ClNO5/c1-13(2,3)20-12(18)15-9-6-10(19-4)7(11(16)17)5-8(9)14/h5-6H,1-4H3,(H,15,18)(H,16,17)
InChI Key:
KSVAZTGIFFIBGH-UHFFFAOYSA-N
SMILES:
COc1cc(NC(=O)OC(C)(C)C)c(cc1C(=O)O)Cl
Properties
Complexity:
368
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
301.072g/mol
Formal Charge:
0
Heavy Atom Count:
20
Hydrogen Bond Acceptor Count:
5
Hydrogen Bond Donor Count:
2
Isotope Atom Count:
0
Molecular Weight:
301.723g/mol
Monoisotopic Mass:
301.072g/mol
Rotatable Bond Count:
5
Topological Polar Surface Area:
84.9A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
2.6
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