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| CAS No.: | 113975-31-8 |
|---|---|
| Name: | N-(3-IODO-PYRIDIN-2-YL)-2,2-DIMETHYL-PROPIONAMIDE |
| Molecular Structure: | |
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| Formula: | C10H13IN2O |
| Molecular Weight: | 304.131 |
| Synonyms: | N-(3-Iodopyridin-2-yl)-2,2-dimethylpropionamide; |
| Density: | 1.623 g/cm3 |
| Melting Point: | 148.8-149.0 °C |
| Boiling Point: | 402.6 °C at 760 mmHg |
| Flash Point: | 197.3 °C |
| Hazard Symbols: |
 Xi
|
| Risk Codes: | Xi:; ">  Xi:; |
| Safety: | 26 |
| PSA: | 41.99000 |
| LogP: | 2.74380 |
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Specification
The Propanamide,N-(3-iodo-2-pyridinyl)-2,2-dimethyl-, with its CAS registry number 113975-31-8, has the IUPAC name of N-(3-iodopyridin-2-yl)-2,2-dimethylpropanamide. And it has the molecular formula of C10H13IN2O and it is sensitive to light. Besides, this chemical is irritant and it may cause inflammation to the skin or other mucous membranes. When store it, you should keep it in the cool, dry and well-ventilated place, away from oxidizer. In addition, this chemical is stable when in normal temperature and pressure.
The characteristics of Propanamide,N-(3-iodo-2-pyridinyl)-2,2-dimethyl- are as follows: (1)ACD/LogP: 1.60; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 2; (4)ACD/LogD (pH 7.4): 2; (5)ACD/BCF (pH 5.5): 26; (6)ACD/BCF (pH 7.4): 26; (7)ACD/KOC (pH 5.5): 362; (8)ACD/KOC (pH 7.4): 363; (9)#H bond acceptors: 3; (10)#H bond donors: 1; (11)#Freely Rotating Bonds: 1; (12)Polar Surface Area: 41.99 Å2; (13)Index of Refraction: 1.615; (14)Molar Refractivity: 65.387 cm3; (15)Molar Volume: 187.381 cm3; (16)Polarizability: 25.921×10-24cm3; (17)Surface Tension: 48.784 dyne/cm; (18)Density: 1.623 g/cm3; (19)Flash Point: 197.289 °C; (20)Enthalpy of Vaporization: 65.378 kJ/mol; (21)Boiling Point: 402.605 °C at 760 mmHg; (22)Exact Mass: 304.007256; (23)MonoIsotopic Mass: 304.007256; (24)Topological Polar Surface Area: 42; (25)Heavy Atom Count: 14; (26)Complexity: 213; (27)Covalently-Bonded Unit Count: 1; (28)Feature 3D Acceptor Count: 2; (29)Feature 3D Donor Count: 1; (30)Feature 3D Hydrophobe Count: 2; (31)Feature 3D Ring Count: 1.
What's more, the following datas could be converted into the molecular structure:
(1)Canonical SMILES: CC(C)(C)C(=O)NC1=C(C=CC=N1)I
(2)InChI: InChI=1S/C10H13IN2O/c1-10(2,3)9(14)13-8-7(11)5-4-6-12-8/h4-6H,1-3H3,(H,12,13,14)
(3)InChIKey: WHHVZQZQGUTYJM-UHFFFAOYSA-N