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1167056-61-2 | 1,2-Benzenedicarboxylic acid, 3-amino-, 2-methyl ester, hydrochloride (1:1)
CAS No: 1167056-61-2 Catalog No: AG000D3X MDL No:
Product Description
Catalog Number:
AG000D3X
Chemical Name:
1,2-Benzenedicarboxylic acid, 3-amino-, 2-methyl ester, hydrochloride (1:1)
CAS Number:
1167056-61-2
Molecular Formula:
C9H10ClNO4
Molecular Weight:
231.6330
IUPAC Name:
3-amino-2-methoxycarbonylbenzoic acid;hydrochloride
InChI:
InChI=1S/C9H9NO4.ClH/c1-14-9(13)7-5(8(11)12)3-2-4-6(7)10;/h2-4H,10H2,1H3,(H,11,12);1H
InChI Key:
INWXAHGEGXAVAH-UHFFFAOYSA-N
SMILES:
COC(=O)c1c(N)cccc1C(=O)O.Cl
Properties
Complexity:
241
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
2
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
231.03g/mol
Formal Charge:
0
Heavy Atom Count:
15
Hydrogen Bond Acceptor Count:
5
Hydrogen Bond Donor Count:
3
Isotope Atom Count:
0
Molecular Weight:
231.632g/mol
Monoisotopic Mass:
231.03g/mol
Rotatable Bond Count:
3
Topological Polar Surface Area:
89.6A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
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