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122228-09-5 | Benzoic acid, 4-[(aminoiminomethyl)amino]-, methyl ester
CAS No: 122228-09-5 Catalog No: AG0016YK MDL No:MFCD16250834
Product Description
Catalog Number:
AG0016YK
Chemical Name:
Benzoic acid, 4-[(aminoiminomethyl)amino]-, methyl ester
CAS Number:
122228-09-5
Molecular Formula:
C9H11N3O2
Molecular Weight:
193.2025
MDL Number:
MFCD16250834
IUPAC Name:
methyl 4-(diaminomethylideneamino)benzoate
InChI:
InChI=1S/C9H11N3O2/c1-14-8(13)6-2-4-7(5-3-6)12-9(10)11/h2-5H,1H3,(H4,10,11,12)
InChI Key:
MNUVBGMYHJEDJB-UHFFFAOYSA-N
SMILES:
COC(=O)c1ccc(cc1)NC=NN
Properties
Complexity:
228
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
193.085g/mol
Formal Charge:
0
Heavy Atom Count:
14
Hydrogen Bond Acceptor Count:
3
Hydrogen Bond Donor Count:
2
Isotope Atom Count:
0
Molecular Weight:
193.206g/mol
Monoisotopic Mass:
193.085g/mol
Rotatable Bond Count:
3
Topological Polar Surface Area:
90.7A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
0.7
Literature
| Title | Journal |
|---|---|
| Determination of 4'-carbomethoxyphenyl 4-guanidinobenzoate mesylate by HPLC and identification of its related substances by LC-MS-MS. | Journal of chromatographic science 20090101 |
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