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98953-21-0

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Basic Information
CAS No.: 98953-21-0
Name: 4-Pyridinecarboxylicacid,2-(acetylamino)-,methylester(9CI)
Article Data: 5
Molecular Structure:
Molecular Structure of 98953-21-0 (4-Pyridinecarboxylicacid,2-(acetylamino)-,methylester(9CI))
Formula: C9H10N2O3
Molecular Weight: 194.19
Synonyms: Methyl 2-(acetylamino)isonicotinate;
Density: 1.264 g/cm3
Boiling Point: 403.685 °C at 760 mmHg
Flash Point: 197.942 °C
PSA: 68.29000
LogP: 0.89960
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Specification

The 4-Pyridinecarboxylicacid,2-(acetylamino)-, methyl ester, with the CAS registry number 98953-21-0, belongs to the product category of Aminoacid. This chemical's molecular formula is C9H10N2O3 and molecular weight is 194.069. Its IUPAC name is called methyl 2-acetamidopyridine-4-carboxylate. 

Physical properties of 4-Pyridinecarboxylicacid,2-(acetylamino)-, methyl ester: (1)ACD/LogP: 0.32; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 0; (4)ACD/LogD (pH 7.4): 0; (5)ACD/BCF (pH 5.5): 1; (6)ACD/BCF (pH 7.4): 1; (7)ACD/KOC (pH 5.5): 35; (8)ACD/KOC (pH 7.4): 35; (9)#H bond acceptors: 5; (10)#H bond donors: 1; (11)#Freely Rotating Bonds: 2; (12)Index of Refraction: 1.57; (13)Molar Refractivity: 50.389 cm3; (14)Molar Volume: 153.633 cm3; (15)Surface Tension: 50.728 dyne/cm; (16)Density: 1.264 g/cm3; (17)Flash Point: 197.942 °C; (18)Enthalpy of Vaporization: 65.502 kJ/mol; (19)Boiling Point: 403.685 °C at 760 mmHg; (20)Vapour Pressure: 0 mmHg at 25°C.

You can still convert the following datas into molecular structure:
(1)Canonical SMILES: CC(=O)NC1=NC=CC(=C1)C(=O)OC
(2)InChI: InChI=1S/C9H10N2O3/c1-6(12)11-8-5-7(3-4-10-8)9(13)14-2/h3-5H,1-2H3,(H,10,11,12)
(3)InChIKey: QWCIOJMEKSDWSJ-UHFFFAOYSA-N