-
Name
IOXITALAMIC ACID
- EINECS 248-887-5
- CAS No. 28179-44-4
- Article Data11
- CAS DataBase
- Density 2.519 g/cm3
- Solubility
- Melting Point 253-255?C
- Formula C12H11I3N2O5
- Boiling Point 582.835 °C at 760 mmHg
- Molecular Weight 643.943
- Flash Point 306.288 °C
- Transport Information
- Appearance White solid
- Safety
- Risk Codes
-
Molecular Structure
- Hazard Symbols
- Synonyms Isophthalamicacid, 5-acetamido-N-(2-hydroxyethyl)-2,4,6-triiodo- (8CI);3-Acetamido-2,4,6-triiodo-(N-b-hydroxyethyl)isophthalic acidmonoamide;AG 58107;Ioxitalamate;Ioxitalamic acid;
- PSA 115.73000
- LogP 2.34300
Ioxitalamic acid Specification
The IUPAC name of Ioxitalamic acid is 3-acetamido-5-(2-hydroxyethylcarbamoyl)-2,4,6-triiodobenzoic acid. With the CAS registry number 28179-44-4, it is also named as Benzoic acid,3-(acetylamino)-5-[[(2-hydroxyethyl)amino]carbonyl]-2,4,6-triiodo-. The product's classification code is contrast media. Its molecular formula is C12H11I3N2O5 and its molecular weight is 643.94. In addition, it used as a contrast medium.
The other characteristics of Ioxitalamic acid can be summarized as: (1)ACD/LogP: -0.86 ; (2)# of Rule of 5 Violations: 1 ; (3)ACD/LogD (pH 5.5): -4 ; (4)ACD/LogD (pH 7.4): -4.01 ; (5)ACD/BCF (pH 5.5): 1 ; (6)ACD/BCF (pH 7.4): 1 ; (7)ACD/KOC (pH 5.5): 1 ; (8)ACD/KOC (pH 7.4): 1 ; (9)H bond acceptors: 7 ; (10)H bond donors: 4 ; (11)Freely Rotating Bonds: 6 ; (12)Index of Refraction: 1.767 ; (13)Molar Refractivity: 105.96 cm3 ; (14)Molar Volume: 255.6 cm3 ; (15)Surface Tension: 82.1 dyne/cm ; (16)Density: 2.519 g/cm3 ; (17)Flash Point: 306.3 °C ; (18)Enthalpy of Vaporization: 91.64 kJ/mol ; (19)Boiling Point: 582.8 °C at 760 mmHg ; (20)Vapour Pressure: 1.99E-14 mmHg at 25 °C.
People can use the following data to convert to the molecule structure.
(1)SMILES:Ic1c(c(I)c(c(I)c1NC(=O)C)C(=O)O)C(=O)NCCO;
(2)InChI:InChI=1/C12H11I3N2O5/c1-4(19)17-10-8(14)5(11(20)16-2-3-18)7(13)6(9(10)15)12(21)22/h18H,2-3H2,1H3,(H,16,20)(H,17,19)(H,21,22);
(3)InChIKey:OLAOYPRJVHUHCF-UHFFFAOYAP;
(4)Std. InChI:InChI=1S/C12H11I3N2O5/c1-4(19)17-10-8(14)5(11(20)16-2-3-18)7(13)6(9(10)15)12(21)22/h18H,2-3H2,1H3,(H,16,20)(H,17,19)(H,21,22);
(5)Std. InChIKey:OLAOYPRJVHUHCF-UHFFFAOYSA-N.
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