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| CAS No.: | 440-58-4 |
|---|---|
| Name: | iodamide |
| Molecular Structure: | |
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| Formula: | C12H11I3N2O4 |
| Molecular Weight: | 627.944 |
| Synonyms: | 5-Acetylamino-3-acetylaminomethyl-2,4,6-triiod-benzoesaeure;3-Acetamido-5-(acetamidomethyl)-2,4,6-triiodobenzoic acid;3-acetylamino-heptan-2-one;3-acetamidoheptan-2-one;3-Acetylamino-heptan-2-on;3-Acetylaminomethyl-5-acetylamino-2,4,6-trijod-benzoesaeure;3-Acetylaminomethyl-5-acetylamino-2,4,6-triiodo-benzoesaeure; |
| Density: | 2.3140 (estimate) |
| Melting Point: | 255-257° |
| Solubility: | 3g/L(20 oC) |
| Safety: | Mildly toxic by intraperitoneal and intravenous routes. When heated to decomposition it emits very toxic fumes of NOx and HI. |
| PSA: | 102.48000 |
| LogP: | 4.28290 |
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Chemistry
Molecule structure of 3-Acetamido-5-(acetamidomethyl)-2,4,6-triiodobenzoic acid (CAS NO.440-58-4) :
IUPAC Name: 3-acetamido-5-(acetamidomethyl)-2,4,6-triiodobenzoic acid
Molecular Weight: 627.94015 g/mol
Molecular Formula: C12H11I3N2O4
Density: 2.447 g/cm3
Melting Point: 255 deg C
Boiling Point: 683.4 °C at 760 mmHg
Flash Point: 367.1 °C
Index of Refraction: 1.744
Molar Refractivity: 103.98 cm3
Molar Volume: 256.5 cm3
Polarizability: 41.22*10-24 cm3
Surface Tension: 72.8 dyne/cm
Enthalpy of Vaporization: 105.29 kJ/mol
Vapour Pressure: 1.3E-19 mmHg at 25 °C
log P (octanol-water): 1.280
Water Solubility: 3000 mg/L
Atmospheric OH Rate Constant: 1.04E-11 cm3/molecule-sec
XLogP3-AA: 1.7
H-Bond Donor: 3
H-Bond Acceptor: 4
Rotatable Bond Count: 4
Tautomer Count: 4
Exact Mass: 627.785286
MonoIsotopic Mass: 627.785286
Topological Polar Surface Area: 95.5
Heavy Atom Count: 21
Complexity: 435
Canonical SMILES: CC(=O)NCC1=C(C(=C(C(=C1I)C(=O)O)I)NC(=O)C)I
InChI: InChI=1S/C12H11I3N2O4/c1-4(18)16-3-6-8(13)7(12(20)21)10(15)11(9(6)14)17-5(2)19/h3H2,1-2H3,(H,16,18)(H,17,19)(H,20,21)
InChIKey: VVDGWALACJEJKG-UHFFFAOYSA-N
EINECS of 3-Acetamido-5-(acetamidomethyl)-2,4,6-triiodobenzoic acid (CAS NO.440-58-4) : 207-125-1
Toxicity Data With Reference
| 1. | ipr-rat LD50:17,900 mg/kg | ARZNAD Arzneimittel-Forschung. 15 (1965),222. | ||
| 2. | ivn-rat LD50:11,400 mg/kg | ARZNAD Arzneimittel-Forschung. 15 (1965),222. | ||
| 3. | ivn-mus LD50:10,800 mg/kg | MEIEDD Merck Index. 10 (1983),725. | ||
| 4. | ivn-rbt LD50:13,200 mg/kg | ARZNAD Arzneimittel-Forschung. 15 (1965),222. | ||
| 5. | ipr-gpg LD50:15 g/kg | ARZNAD Arzneimittel-Forschung. 15 (1965),222. |
Safety Profile
Mildly toxic by intraperitoneal and intravenous routes. When heated to decomposition it emits very toxic fumes of NOx and HI.
Specification
3-Acetamido-5-(acetamidomethyl)-2,4,6-triiodobenzoic acid (CAS NO.440-58-4) is also called 3-Acetamido-5-acetamidomethyl-2,4,6-triiodobenzoic acid ; 3-Acetylaminomethyl-5-acetylamino-2,4,6-triiodobenzoic acid ; Ametriiodic acid ; Ametriiodinic acid ; B 4130 ; BRN 2175358 ; Benzoic acid, 3-(acetylamino)-5-((acetylamino)methyl)-2,4,6-triiodo- ;
Iodamida [INN-Spanish] ; Iodamide (radiopaque substance) ; Iodamidum [INN-Latin] ; Jodomiron 380 ; SH 926 ; UNII-4RII332O0R ; Urombrine ; alpha,5-Diacetamido-2,4,6-triiodo-m-toluic acid .