3-[[(dimethylamino)methylene]amino]-3-(2,4,6-triiodophenyl)propionic acid

Modify Date: 2025-08-26 10:36:43

3-[[(dimethylamino)methylene]amino]-3-(2,4,6-triiodophenyl)propionic acid structure	Common Name	3-[[(dimethylamino)methylene]amino]-3-(2,4,6-triiodophenyl)propionic acid
	CAS Number	5587-89-3	Molecular Weight	597.95700
	Density	2.31g/cm3	Boiling Point	579.8ºC at 760mmHg
	Molecular Formula	C₁₂H₁₃I₃N₂O₂	Melting Point	168-169ºC
	MSDS	N/A	Flash Point	304.4ºC

Name	3-(3-{[(Dimethylamino)methylene]amino}-2,4,6-triiodophenyl)propanoic acid hydrochloride
Synonym	More Synonyms

Density	2.31g/cm3
Boiling Point	579.8ºC at 760mmHg
Melting Point	168-169ºC
Molecular Formula	C₁₂H₁₃I₃N₂O₂
Molecular Weight	597.95700
Flash Point	304.4ºC
Exact Mass	597.81100
PSA	52.90000
LogP	3.73900
Index of Refraction	1.715
InChIKey	YQNFBOJPTAXAKV-UHFFFAOYSA-N
SMILES	CN(C)C=Nc1c(I)cc(I)c(CCC(=O)O)c1I

CHEMICAL IDENTIFICATION

RTECS NUMBER :: MW5160000

CHEMICAL NAME :: Hydrocinnamic acid, 3-(((dimethylamino)methylene)amino)-2,4,6-triiodo-

CAS REGISTRY NUMBER :: 5587-89-3

LAST UPDATED :: 199712

DATA ITEMS CITED :: 2

MOLECULAR FORMULA :: C12-H13-I3-N2-O2

MOLECULAR WEIGHT :: 597.97

WISWESSER LINE NOTATION :: QV2R BI DI FI CNU1N1&1

HEALTH HAZARD DATA

ACUTE TOXICITY DATA

TYPE OF TEST :: LD50 - Lethal dose, 50 percent kill

ROUTE OF EXPOSURE :: Oral

SPECIES OBSERVED :: Rodent - rat

DOSE/DURATION :: 1030 mg/kg

TOXIC EFFECTS :: Behavioral - convulsions or effect on seizure threshold Blood - other changes

REFERENCE :: TXAPA9 Toxicology and Applied Pharmacology. (Academic Press, Inc., 1 E. First St., Duluth, MN 55802) V.1- 1959- Volume(issue)/page/year: 14,232,1969

TYPE OF TEST :: LD50 - Lethal dose, 50 percent kill

ROUTE OF EXPOSURE :: Intravenous

SPECIES OBSERVED :: Rodent - rat

DOSE/DURATION :: 300 mg/kg

TOXIC EFFECTS :: Behavioral - convulsions or effect on seizure threshold Blood - other changes

REFERENCE :: TXAPA9 Toxicology and Applied Pharmacology. (Academic Press, Inc., 1 E. First St., Duluth, MN 55802) V.1- 1959- Volume(issue)/page/year: 14,232,1969

HS Code	2925290090

3-(3-AMINO-2,4,...

CAS#:1206-91-3

N,N-Dimethylfor...

CAS#:68-12-2

3-[[(dimethylam...

CAS#:5587-89-3

Literature: Cassebaum,H.; Dierbach,K. Pharmazie, 1961 , vol. 16, p. 389 - 395

Precursor 2
CAS#:1206-91-3 3-(3-AMINO-2,4,... CAS#:68-12-2 N,N-Dimethylfor...
DownStream 0

HS Code	2925290090
Summary	2925290090 other imines and their derivatives; salts thereof。Supervision conditions:None。VAT:17.0%。Tax rebate rate:9.0%。MFN tariff:6.5%。General tariff:30.0%

Name: Antiviral activity against SARS-CoV-2 (USA-WA1/2020 strain) measured by imaging in HR...
Source: ChEMBL
Target: Severe acute respiratory syndrome coronavirus 2
External Id: CHEMBL4303810

Name: Literature-mined public compounds from Kruhlak et al phospholipidosis modelling datas...
Source: ChEMBL
Target: Phospholipidosis
External Id: CHEMBL1697855

Name: Enzymatic assay of human HDAC6 with commercial peptide substrate
Source: ChEMBL
Target: Histone deacetylase 6
External Id: CHEMBL4808149

Name: uHTS identification of small molecule modulators of Rev-erb Alpha.
Source: Burnham Center for Chemical Genomics
Target: N/A
External Id: SBCCG-A1016-RevErbaLBD-Primary-Assay

Name: Enzymatic assay of human HDAC6 with custom peptide substrate
Source: ChEMBL
Target: Histone deacetylase 6
External Id: CHEMBL4808150

Name: S16 Schwann cell viability assay (CellTiter-Glo assay)
Source: NCGC
Target: N/A
External Id: cmt-p4-fda-celltiter_regid

Name: Biochemical firefly luciferase enzyme assay for NPC
Source: NCGC
Target: Luciferase [Photinus pyralis]
External Id: adst-fluc-km-fda-o1_regid

Name: S16 Schwann cell PMP22 intronic element firefly luciferase assay
Source: NCGC
Target: peripheral myelin protein 22 [Rattus norvegicus]
External Id: cmt-p4-fluc-fda_regid

Name: qHTS for Inhibitors of Polymerase Kappa
Source: NCGC
Target: DNA polymerase kappa [Homo sapiens]
External Id: PolK100

Name: HIV Cellular Data
Source: NIAID
Target: N/A
External Id: HIV Cellular Data

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oragrafin

Ipodic acid

Iopdate

bilopten

3-<2.4.6-Triiod-3-dimethylaminomethylenamino-phenyl>-propionsaeure

Ipodat-saeure

bilimin acid

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3-[[(dimethylamino)methylene]amino]-3-(2,4,6-triiodophenyl)propionic acid

Names

Chemical & Physical Properties

Toxicological Information

CHEMICAL IDENTIFICATION

HEALTH HAZARD DATA

ACUTE TOXICITY DATA

Safety Information

Synthetic Route

Precursor & DownStream

Customs

Bioassay

Synonyms

The content on this webpage is sourced from various professional data sources. If you have any questions or concerns regarding the content, please feel free to contact service1@chemsrc.com.