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Diminazene diaceturate

CAT: 0862-GA5509-5gSize: 5 gDry Ice: NoHazardous: No
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CAT#:0862-GA5509-5gSize:5 g
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CAS Number
908-54-3
EC Number
212-999-2
MDL Number
MFCD00058386
HS Code
29270000
Purity
95.00%
Molecular Formula
C14H15N7 · 2C4H7NO3
Molecular Weight
515.52
Storage Conditions
-20°C
Hazardous Class
Not hazardous

Chemical Information

Berenil
CAS Number908-54-3
PubChem CID65060
IUPAC Name2-acetamidoacetic acid;4-[2-(4-carbamimidoylphenyl)iminohydrazinyl]benzenecarboximidamide
Molecular FormulaC18H22N8O3
Molecular Weight398.4
Topological Polar Surface Area203
Hydrogen Bond Donor Count7
Hydrogen Bond Acceptor Count8
Rotatable Bond Count7
Heavy Atom Count29
Formal Charge0
Complexity500
SMILES
CC(=O)NCC(=O)O.C1=CC(=CC=C1C(=N)N)NN=NC2=CC=C(C=C2)C(=N)N
InChI
InChI=1S/C14H15N7.C4H7NO3/c15-13(16)9-1-5-11(6-2-9)19-21-20-12-7-3-10(4-8-12)14(17)18;1-3(6)5-2-4(7)8/h1-8H,(H3,15,16)(H3,17,18)(H,19,20);2H2,1H3,(H,5,6)(H,7,8)
InChIKey
XJLITJHUQRBWPN-UHFFFAOYSA-N
Chemical Structure
2D Structure
2D structure of Berenil
CAS: 908-54-3
CID: 65060
Formula: C18H22N8O3
MW: 398.4
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight398.4
Hydrogen Bond Donor Count7
Hydrogen Bond Acceptor Count8
Rotatable Bond Count7
Exact Mass398.18148659
Monoisotopic Mass398.18148659
Topological Polar Surface Area203 Ų
Heavy Atom Count29
Formal Charge0
Complexity500
Isotope Atom Count0
Defined Atom Stereocenter Count0
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count2
Compound Is CanonicalizedYes

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