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CAS No.: | 14208-83-4 |
---|---|
Name: | 3-AMINO-ISONICOTINIC ACID ETHYL ESTER |
Article Data: | 11 |
Molecular Structure: | |
Formula: | C8H10N2O2 |
Molecular Weight: | 166.18 |
Synonyms: | Isonicotinicacid, 3-amino-, ethyl ester (8CI);3-Amino-4-(ethoxycarbonyl)pyridine;Ethyl 3-amino-4-pyridinecarboxylate;Ethyl 3-aminoisonicotinate; |
Density: | 1.193 g/cm3 |
Melting Point: | 170-175 °C |
Boiling Point: | 303.984 °C at 760 mmHg |
Flash Point: | 137.645 °C |
Hazard Symbols: | Xi |
Risk Codes: | Xi:Irritant; "> Xi:Irritant; |
Safety: | 26-36/37/39-45 |
PSA: | 65.21000 |
LogP: | 1.42170 |
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The IUPAC name of 3-Aminoisonicotinic acid ethyl ester is ethyl 3-aminopyridine-4-carboxylate. With the CAS registry number 14208-83-4, it is also named as 4-Pyridinecarboxylicacid, 3-amino-, ethyl ester. The product's categories are Pharmacetical; Esters; Pyridines; API Intermediates; Pyridine. In addition, its molecular formula is C8H10N2O2 and molecular weight is 166.18.
The other characteristics of 3-Aminoisonicotinic acid ethyl ester can be summarized as: (1)ACD/LogP: 1.55; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 1.532; (4)ACD/LogD (pH 7.4): 1.55; (5)ACD/BCF (pH 5.5): 8.508; (6)ACD/BCF (pH 7.4): 8.865; (7)ACD/KOC (pH 5.5): 159.243; (8)ACD/KOC (pH 7.4): 165.919; (9)#H bond acceptors: 4; (10)#H bond donors: 2; (11)#Freely Rotating Bonds: 4; (12)Polar Surface Area: 65.21 Å2; (13)Index of Refraction: 1.559; (14)Molar Refractivity: 44.986 cm3; (15)Molar Volume: 139.337 cm3; (16)Polarizability: 17.834×10-24cm3; (17)Surface Tension: 50.745 dyne/cm; (18)Density: 1.193 g/cm3; (19)Flash Point: 137.645 °C; (20)Melting Point: 170-175 °C; (21)Enthalpy of Vaporization: 54.431 kJ/mol; (22)Boiling Point: 303.984 °C at 760 mmHg; (23)Vapour Pressure: 0.001 mmHg at 25 °C.
People can use the following data to convert to the molecule structure.
(1)SMILES: CCOC(=O)c1ccncc1N
(2)InChI: InChI=1/C8H10N2O2/c1-2-12-8(11)6-3-4-10-5-7(6)9/h3-5H,2,9H2,1H3
(3)InChIKey: BIFLTHWDFNLOTD-UHFFFAOYAC
(4)Std. InChI: InChI=1S/C8H10N2O2/c1-2-12-8(11)6-3-4-10-5-7(6)9/h3-5H,2,9H2,1H3
(5)Std. InChIKey: BIFLTHWDFNLOTD-UHFFFAOYSA-N