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148332-31-4

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Basic Information
CAS No.: 148332-31-4
Name: ETHYL 2,2':6',2''-TERPYRIDINE-4'-CARBOXYLATE
Article Data: 8
Molecular Structure:
Molecular Structure of 148332-31-4 (ETHYL 2,2':6',2''-TERPYRIDINE-4'-CARBOXYLATE)
Formula: C18H15N3O2
Molecular Weight: 305.336
Synonyms: Ethyl 2,2':6',2''-terpyridine-4'-carboxylate;
Density: 1.201 g/cm3
Boiling Point: 492.9 °C at 760 mmHg
Flash Point: 251.9 °C
PSA: 64.97000
LogP: 3.38230
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Specification

The [2,2':6',2''-Terpyridine]-4'-carboxylic acid, ethyl ester has the CAS registry number 148332-31-4. This chemical's molecular formula is C18H15N3O2 and molecular weight is 305.33. What's more, its systematic name is ethyl 2,2':6',2''-terpyridine-4'-carboxylate.

Physical properties of [2,2':6',2''-Terpyridine]-4'-carboxylic acid, ethyl ester are: (1)ACD/LogP: 3.37; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 3.35; (4)ACD/LogD (pH 7.4): 3.37; (5)ACD/BCF (pH 5.5): 204.73; (6)ACD/BCF (pH 7.4): 213.6; (7)ACD/KOC (pH 5.5): 1551.13; (8)ACD/KOC (pH 7.4): 1618.34; (9)#H bond acceptors: 5; (10)#H bond donors: 0; (11)#Freely Rotating Bonds: 5; (12)Polar Surface Area: 64.97 Å2; (13)Index of Refraction: 1.593; (14)Molar Refractivity: 86.11 cm3; (15)Molar Volume: 254 cm3; (16)Polarizability: 34.13×10-24cm3; (17)Surface Tension: 51.6 dyne/cm; (18)Density: 1.201 g/cm3; (19)Flash Point: 251.9 °C; (20)Enthalpy of Vaporization: 75.99 kJ/mol; (21)Boiling Point: 492.9 °C at 760 mmHg; (22)Vapour Pressure: 7.37E-10 mmHg at 25°C.

You can still convert the following datas into molecular structure:
(1)SMILES: CCOC(=O)c1cc(nc(c1)c2ccccn2)c3ccccn3
(2)InChI: InChI=1S/C18H15N3O2/c1-2-23-18(22)13-11-16(14-7-3-5-9-19-14)21-17(12-13)15-8-4-6-10-20-15/h3-12H,2H2,1H3
(3)InChIKey: COUKWHIHLXNYAH-UHFFFAOYSA-N