Leonurine

CAT: 0127-BUP10292-01Size: 5 mgDry Ice: NoHazardous: No

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CAT#:0127-BUP10292-01Size:5 mg

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

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CAS Number

24697-74-3

Synonyms

SCM-198

Purity

=98%

Smiles

Cl.COC1=CC(=CC(OC)=C1O)C(=O)OCCCCNC(N)=N

Chemical Information

Leonurine

Leonurine is a trihydroxybenzoic acid.

CAS Number	24697-74-3
PubChem CID	161464
IUPAC Name	4-(diaminomethylideneamino)butyl 4-hydroxy-3,5-dimethoxybenzoate
Molecular Formula	C14H21N3O5
Molecular Weight	311.33
XLogP	0.5
Topological Polar Surface Area	129
Hydrogen Bond Donor Count	3
Hydrogen Bond Acceptor Count	6
Rotatable Bond Count	9
Heavy Atom Count	22
Formal Charge	0
Complexity	359

SMILES

COC1=CC(=CC(=C1O)OC)C(=O)OCCCCN=C(N)N

InChI

InChI=1S/C14H21N3O5/c1-20-10-7-9(8-11(21-2)12(10)18)13(19)22-6-4-3-5-17-14(15)16/h7-8,18H,3-6H2,1-2H3,(H4,15,16,17)

InChIKey

WNGSUWLDMZFYNZ-UHFFFAOYSA-N

Chemical Structure

2D Structure

CAS: 24697-74-3

CID: 161464

Formula: C14H21N3O5

MW: 311.33

Interactive 3D Structure

Loading 3D structure...

Computed Properties

Property	Value
Molecular Weight	311.33
XLogP3	0.5
Hydrogen Bond Donor Count	3
Hydrogen Bond Acceptor Count	6
Rotatable Bond Count	9
Exact Mass	311.14812078
Monoisotopic Mass	311.14812078
Topological Polar Surface Area	129 Å²
Heavy Atom Count	22
Formal Charge	0
Complexity	359
Isotope Atom Count	0
Defined Atom Stereocenter Count	0
Undefined Atom Stereocenter Count	0
Defined Bond Stereocenter Count	0
Undefined Bond Stereocenter Count	0
Covalently-Bonded Unit Count	1
Compound Is Canonicalized	Yes