1-(3-Iodobenzyl)guanidine - ≥95% , CAS No.80663-95-2

CAS: 80663-95-2 Cat. No.: M332566 Molecular Weight: 275.09 EC Number: 688-301-9
AVAILABLE TO ORDER
GRADE & PURITY ≥95%
Synonyms
Guanidine,N-[(3-iodophenyl)methyl]- | Iobenguane | DB06704 | MFCD00133520 | DTXSID4048438 | N''-[(3-iodophenyl)methyl]guanidine | Prestwick3_000490 | SR-01000075167 | Prestwick2_000490 | 1-(3-Iodobenzyl)guanidine | NCGC00015572-02 | NCGC00015572-09 | ((3-
Storage
Store at 2-8°C,Protected from light
Shipped In
Wet ice
 ·  off list, applied to all prices below.
Size
Status
Price
Qty
50mg
M332566-50mg
8-12 wks(?) Production requires sourcing of materials. We appreciate your patience and understanding.

$25.90

$38.90
Save $13.00 (33.42%)
250mg
M332566-250mg
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$95.90

$143.90
Save $48.00 (33.36%)
1g
M332566-1g
8-12 wks(?) Production requires sourcing of materials. We appreciate your patience and understanding.

$256.90

$385.90
Save $129.00 (33.43%)
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Why this grade

≥95% for sensitive chromatographic and analytical workflows requiring minimal baseline interference.

🌡

Storage & shipping

Store at 2-8°C,Protected from light Ships Wet ice Check lot-specific COA for exact specifications.

📋

Quality documents

SDS, COA, datasheet, and spec sheet available for download. Lot-specific COA accessible via lot number lookup.

📚

Literature proof

Cited in 0 peer-reviewed publications across chromatography, organic synthesis, and cross-coupling reactions.

Overview

m-Imodobenzylguanidine is a norephinephrine analog anti-tumor agent and radiopharmaceutical in its radioiodinated form. Has shown anti-tumor effects on L1210 leukemia and N1E1115 neuroblastoma. Useful for diagnosing and treating adrenergic/neuroendocrine. Blocks ADP-ribosylation-dependent signal transduction pathways.

Specifications

Synonyms
Guanidine, N-[(3-iodophenyl)methyl]- | Iobenguane | DB06704 | MFCD00133520 | DTXSID4048438 | N''-[(3-iodophenyl)methyl]guanidine | Prestwick3_000490 | SR-01000075167 | Prestwick2_000490 | 1-(3-Iodobenzyl)guanidine | NCGC00015572-02 | NCGC00015572-09 | ((3-
Specifications & Purity
≥95%
Storage
Store at 2-8°C, Protected from light
Shipped In
Wet ice
This product requires cold chain shipping. Ground and other economy services are not available.
Purity
≥95%
Names and Identifiers
Canonical SmilesC1=CC(=CC(=C1)I)CN=C(N)N
IUPAC Name2-[(3-iodophenyl)methyl]guanidine
InChIKeyPDWUPXJEEYOOTR-UHFFFAOYSA-N
INCHI1S/C8H10IN3/c9-7-3-1-2-6(4-7)5-12-8(10)11/h1-4H,5H2,(H4,10,11,12)
Isomeric SMILES C1=CC(=CC(=C1)I)CN=C(N)N
WGK Germany 3
Molecular Weight 275.09
Reaxy-Rn 25257187
Reaxys-RN_link_address https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=25257187&ln=

Documentation

📋 Safety Data Sheet (SDS)

Comprehensive hazard, handling, storage, and regulatory compliance document.

Download SDS →

✅ Certificate of Analysis (COA)

Lot-specific quality data. Enter your lot number to retrieve the exact COA.

Look up COA →

📊 Datasheet

Quick-reference summary of product specifications and applications.

View datasheet →

🔬 Specification Sheet

Full quality attributes and acceptance criteria for this grade.

View spec sheet →

Advanced Data

Taxonomic Classification

Taxonomy Tree

KingdomOrganic compounds
SuperclassBenzenoids
ClassBenzene and substituted derivatives
SubclassHalobenzenes
Intermediate Tree Nodes Not available
Direct ParentIodobenzenes
Alternative Parents Aryl iodides  Guanidines  Propargyl-type 1,3-dipolar organic compounds  Carboximidamides  Organopnictogen compounds  Organoiodides  Hydrocarbon derivatives  
Molecular FrameworkAromatic homomonocyclic compounds
Substituents Iodobenzene - Aryl iodide - Aryl halide - Guanidine - Organic 1,3-dipolar compound - Propargyl-type 1,3-dipolar organic compound - Carboximidamide - Organic nitrogen compound - Organopnictogen compound - Hydrocarbon derivative - Organonitrogen compound - Organoiodide - Organohalogen compound - Aromatic homomonocyclic compound
DescriptionThis compound belongs to the class of organic compounds known as iodobenzenes. These are aromatic compounds containing one or more iodine atoms attached to a benzene.
External Descriptors Not available
3D Structure
Interactive Chemical Structure Model





Associated Targets(Human)
DRD1 Tclin Dopamine D1 receptor (9720 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
SLC6A2 Tclin Norepinephrine transporter (10102 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
CYP2D6 Tclin Cytochrome P450 2D6 (33882 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
CYP1A2 Tchem Cytochrome P450 1A2 (26471 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
CYP2C9 Tchem Cytochrome P450 2C9 (32119 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
CYP2C19 Tchem Cytochrome P450 2C19 (29246 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
CYP3A4 Tclin Cytochrome P450 3A4 (53859 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
SK-N-SH (1499 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
HEK293 (82097 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
HIF1A Tchem Hypoxia-inducible factor 1 alpha (6027 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
SLC22A1 Tchem Solute carrier family 22 member 1 (646 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
THPO Tbio Thrombopoietin (834 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
RAB9A Tbio Ras-related protein Rab-9A (22488 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
SIMA (97 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
POU2F1 Tbio POU domain, class 2, transcription factor 1 (93 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
Associated Targets(non-human)
Hdac6 Histone deacetylase 6 (222 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
Canis familiaris (36305 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
lef Anthrax lethal factor (7585 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
GCN5 Histone acetyltransferase GCN5 (89 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
pfk 6-phospho-1-fructokinase (7870 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
Txnrd1 Thioredoxin reductase 1, cytoplasmic (45279 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
Nfe2l2 Nuclear factor erythroid 2-related factor 2 (214 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
Mechanisms of Action
Certificates(CoA,COO,BSE/TSE and Analysis Chart)
C of A & Other Certificates(BSE/TSE, COO):
Analytical Chart:
Chemical and Physical Properties
SolubilitySoluble in water (20 mg/ml)
Sensitivitylight sensitive
Molecular Weight275.090 g/mol
XLogP31.000
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count1
Rotatable Bond Count2
Exact Mass274.992 Da
Monoisotopic Mass274.992 Da
Topological Polar Surface Area64.400 Ų
Heavy Atom Count12
Formal Charge0
Complexity166.000
Isotope Atom Count0
Defined Atom Stereocenter Count0
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
The total count of all stereochemical bonds0
Covalently-Bonded Unit Count1
Solution Calculators
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