-
Name
AS703026
- EINECS
- CAS No. 1236699-92-5
- Article Data2
- CAS DataBase
- Density 1.769 g/cm3
- Solubility
- Melting Point
- Formula C15H15FIN3O3
- Boiling Point 623.24 °C at 760 mmHg
- Molecular Weight 431.2008
- Flash Point 330.724 °C
- Transport Information
- Appearance
- Safety
- Risk Codes
-
Molecular Structure
- Hazard Symbols
- Synonyms Pimasertib
- PSA 94.48000
- LogP 2.11580
AS703026 Specification
The CAS registry number of N-[(2S)-2,3-dihydroxypropyl]-3-(2-fluoro-4-iodo-anilino)pyridine-4-carboxamide is 1236699-92-5. This chemical's molecular formula is C15H15FIN3O3 and molecular weight is 431.2008.
Physical properties about N-[(2S)-2,3-dihydroxypropyl]-3-(2-fluoro-4-iodo-anilino)pyridine-4-carboxamide are: (1)ACD/LogP: 3.40; (2)#of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 3.391; (4)ACD/LogD (pH 7.4): 3.395; (5)ACD/BCF (pH 5.5): 222.004; (6)ACD/BCF (pH 7.4): 223.939; (7)ACD/KOC (pH 5.5): 1659.761; (8)ACD/KOC (pH 7.4): 1674.229; (9)#H bond acceptors: 6; (10)#H bond donors: 4; (11)#Freely Rotating Bonds: 8; (12)Polar Surface Area: 94.48 Å2; (13)Index of Refraction: 1.684; (14)Molar Refractivity: 92.536 cm3; (15)Molar Volume: 243.729 cm3; (16)Polarizability: 36.684×10-24cm3; (17)Surface Tension: 68.45 dyne/cm; (18)Density: 1.769 g/cm3; (19)Flash Point: 330.724 °C; (20)Enthalpy of Vaporization: 97.041 kJ/mol; (21)Boiling Point: 623.24 °C at 760 mmHg; (22)Vapour Pressure: 0 mmHg at 25 °C.
You can still convert the following datas into molecular structure:
(1) SMILES: c1cc(c(cc1I)F)Nc2cnccc2C(=O)NC[C@@H](CO)O
(2) InChI: InChI=1/C15H15FIN3O3/c16-12-5-9(17)1-2-13(12)20-14-7-18-4-3-11(14)15(23)19-6-10(22)8-21/h1-5,7,10,20-22H,6,8H2,(H,19,23)/t10-/m0/s1
(3) InChIKey: VIUAUNHCRHHYNE-JTQLQIEIBY
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