Basic information
- CAS
2280-89-9- Standard SMILES
CNC(=O)c1c(I)c(N)c(I)c(C(=O)O)c1I- InChIKey
AKXKBAWZIVNNJR-UHFFFAOYSA-N- Molecular formula
- C9H7I3N2O3
- Average molar mass
- 571.88 g/mol
- Monoisotopic mass
- 571.75908608
Names & identifiers
- Preferred name
- 3-Amino-2,4,6-triiodo-5-[(methylamino)carbonyl]benzoic acid
- IUPAC
- 3-amino-2,4,6-triiodo-5-(methylcarbamoyl)benzoic acid
- English name
- 5-Amino-2,4,6-triiodo-N-methylisophthalamic Acid
- Molecular formula
- C9H7I3N2O3
- Molecular weight
- 571.88
Names & synonyms
5-amino-2,4,6-triiodo-N-methylisophthalamic acidUNII-A3PN1N22K1A3PN1N22K1EINECS 218-917-13-Amino-2,4,6-triiodo-5-((methylamino)carbonyl)benzoic acidEC 218-917-13-Amino-2,4,6-triiodo-5-[(methylamino)carbonyl]benzoic acidDTXSID10177353Benzoic acid, 3-amino-2,4,6-triiodo-5-((methylamino)carbonyl)-ISOPHTHALAMIC ACID, 5-AMINO-2,4,6-TRIIODO-N-METHYL-5-AMINO-2,4,6-TRIIODO-N-METHYLISOPHTHALAMIC ACID [USP-RS]5-AMINO-2,4,6-TRIIODO-N-METHYLISOPHTHALAMIC ACID (USP-RS)
Show more names
5-Amino-3-carboxy-2,4,6-triiodo-N-methyl-benzamide3-azanyl-2,4,6-triiodo-5-(methylcarbamoyl)benzoic acid5-AMINO-2,4,6-TRIIODO-N-METHYLISOPHTHALAMIC ACID (50 MG)5-Amino-2,4,6-triiodo-3-(methylaminocarbonyl)benzoic acidBenzoic acid, 3-amino-2,4,6-triiodo-5-[(methylamino)carbonyl]-
RefChem:92860DTXCID70998442280-89-93-amino-2,4,6-triiodo-5-(methylcarbamoyl)benzoic acid5-amino-3-methylcarbamoyl-2,4,6-triiodobenzoic acidSCHEMBL8608886NS00005884Q27273587
Properties
Computed structural properties
- XLogP
- 2
- Topological polar surface area
- 92.4 Ų
- Hydrogen bond donors
- 3
- Hydrogen bond acceptors
- 4
- Rotatable bonds
- 2
- Heavy atoms
- 17
- Formal charge
- 0
- Complexity
- 329
Physicochemical properties
- Melting point
- 266 · 266-268 °C
- Boiling point
- 454 · 454.0±45.0 °C(Predicted)
- Density
- 2.712 · 2.712±0.06 g/cm3(Predicted)
- pka
- 1.15 · 1.15±0.10(Predicted)
- Major Application
- pharmaceutical (small molecule)
- InChI
- 1S/C9H7I3N2O3/c1-14-8(15)2-4(10)3(9(16)17)6(12)7(13)5(2)11/h13H2,1H3,(H,14,15)(H,16,17)
- InChIKey
- AKXKBAWZIVNNJR-UHFFFAOYSA-N
- SMILES
- Ic1c(c(c(c(c1C(=O)NC)I)C(=O)O)I)N
- FDA UNII
- 3 PN1N22K1 · A3PN1N22K1
- UNSPSC Code
- 41116107 · 41116107
- NACRES
- 24 · NA.24
- WGK Germany
- 3 · WGK 3
- HS Code
- 2924296000 · 2924296000
- Storage Class
- 11 · 11 - Combustible Solids
- REACH Registrations
- Active
Safety & regulation
Safety information is for reference only and does not replace the supplier’s Safety Data Sheet (SDS), applicable regulations, or professional assessment.
GHS classification
GHS ClassificationNot Classified
Hazard information
Regulatory InformationStatus: Active Update: 27-10-2014 https://echa.europa.eu/registration-dossier/-/registered-dossier/12748
Hazard Classes and CategoriesNot Classified
Safety data
- wgk
- WGK 3
- hs_code
- 2924296000
- Storage Class
- 11 - Combustible Solids
- REACH Registrations
- Active
Chemistry & industry
Applications
Uses5-Amino-2,4,6-triiodo-N-methylisophthalamic Acid is used in x-ray diagnosis. Used in the preparation of Iothalamic acid (I736200).
Upstream & downstream products
Upstream raw materials
Suppliers11 total
国药集团化学试剂有限公司86-21-63210123 · [email protected]
安耐吉化学&3A（安徽泽升科技有限公司）021-58432009 400-005-6266 · [email protected]
上海陶素生化科技有限公司021-33632979 · [email protected]
上海贺康生物技术有限公司17721021104 18939837085 · [email protected]
深圳聚合生化科技有限公司+86-400-002-6226 13028896684 · [email protected]
武汉爱默尔特科技有限公司027-888-4366503 13986279625 · [email protected]
陕西缔都医药化工有限公司029-029-029-81148696 18161915376 · [email protected]
XIAMEN AMITY INDUSTRY AND TRADE CO., LTD.+8618950047208 · [email protected]
北京百灵威科技有限公司18210857532 18210857532 · [email protected]
Related reactions
3 records
Compound notes
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