Raphin1 acetate

CAT: 0127-BUP10927-02Size: 10 mgDry Ice: NoHazardous: No

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CAT#:0127-BUP10927-02Size:10 mg

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24/48H Stock Items & 2 to 6 Weeks non Stock Items.

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CAS Number

2242616-04-0

Purity

=98%

Smiles

CC(O)=O.NC(=N)N\N=C\c1cccc(Cl)c1Cl

Chemical Information

Raphin1 acetate

CAS Number	2242616-04-0
PubChem CID	139035044
IUPAC Name	acetic acid;2-[(E)-(2,3-dichlorophenyl)methylideneamino]guanidine
Molecular Formula	C10H12Cl2N4O2
Molecular Weight	291.13
Topological Polar Surface Area	114
Hydrogen Bond Donor Count	3
Hydrogen Bond Acceptor Count	4
Rotatable Bond Count	2
Heavy Atom Count	18
Formal Charge	0
Complexity	269

SMILES

CC(=O)O.C1=CC(=C(C(=C1)Cl)Cl)/C=N/N=C(N)N

InChI

InChI=1S/C8H8Cl2N4.C2H4O2/c9-6-3-1-2-5(7(6)10)4-13-14-8(11)12;1-2(3)4/h1-4H,(H4,11,12,14);1H3,(H,3,4)/b13-4+;

InChIKey

WSDLUFBVKWLRSN-GAYQJXMFSA-N

Chemical Structure

2D Structure

CAS: 2242616-04-0

CID: 139035044

Formula: C10H12Cl2N4O2

MW: 291.13

Interactive 3D Structure

Loading 3D structure...

Computed Properties

Property	Value
Molecular Weight	291.13
Hydrogen Bond Donor Count	3
Hydrogen Bond Acceptor Count	4
Rotatable Bond Count	2
Exact Mass	290.0337310
Monoisotopic Mass	290.0337310
Topological Polar Surface Area	114 Å²
Heavy Atom Count	18
Formal Charge	0
Complexity	269
Isotope Atom Count	0
Defined Atom Stereocenter Count	0
Undefined Atom Stereocenter Count	0
Defined Bond Stereocenter Count	1
Undefined Bond Stereocenter Count	0
Covalently-Bonded Unit Count	2
Compound Is Canonicalized	Yes

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