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2(1H)-Isoquinolinecarboxylicacid, 6-cyano-3,4-dihydro-, 1,1-dimethylethyl ester

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Name

2(1H)-Isoquinolinecarboxylicacid, 6-cyano-3,4-dihydro-, 1,1-dimethylethyl ester

EINECS N/A
CAS No. 166398-33-0 Density 1.163 g/cm3
PSA 53.33000 LogP 2.78938
Solubility N/A Melting Point N/A
Formula C15H18N2O2 Boiling Point 386.817 °C at 760 mmHg
Molecular Weight 258.32 Flash Point 187.74 °C
Transport Information N/A Appearance N/A
Safety Risk Codes N/A
Molecular Structure Molecular Structure of 166398-33-0 (tert-butyl 6-cyano-3,4-dihydroisoquinoline-2(1H)-carboxylate) Hazard Symbols N/A
Synonyms

tert-Butyl6-cyano-3,4-dihydro-2(1H)-isoquinolinecarboxylate;

Article Data 9

2(1H)-Isoquinolinecarboxylicacid, 6-cyano-3,4-dihydro-, 1,1-dimethylethyl ester Specification

The 2(1H)-Isoquinolinecarboxylicacid, 6-cyano-3,4-dihydro-, 1,1-dimethylethyl ester, with CAS registry number 166398-33-0, has the systematic name of tert-butyl 6-cyano-3,4-dihydroisoquinoline-2(1H)-carboxylate. And the chemical formula of this chemical is C15H18N2O2.

Physical properties of 2(1H)-Isoquinolinecarboxylicacid, 6-cyano-3,4-dihydro-, 1,1-dimethylethyl ester: (1)ACD/LogP: 2.70; (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): 38; (6)ACD/BCF (pH 7.4): 38; (7)ACD/KOC (pH 5.5): 470; (8)ACD/KOC (pH 7.4): 470; (9)#H bond acceptors: 4; (10)#H bond donors: 0; (11)#Freely Rotating Bonds: 2; (12)Polar Surface Area: 53.33 Å2; (13)Index of Refraction: 1.563; (14)Molar Refractivity: 72.058 cm3; (15)Molar Volume: 222.024 cm3; (16)Polarizability: 28.566×10-24cm3; (17)Surface Tension: 49.41 dyne/cm; (18)Density: 1.163 g/cm3; (19)Flash Point: 187.74 °C; (20)Enthalpy of Vaporization: 63.58 kJ/mol; (21)Boiling Point: 386.817 °C at 760 mmHg; (22)Vapour Pressure: 0 mmHg at 25°C.

You can still convert the following datas into molecular structure:
(1)SMILES: O=C(OC(C)(C)C)N2Cc1c(cc(C#N)cc1)CC2
(2)InChI: InChI=1/C15H18N2O2/c1-15(2,3)19-14(18)17-7-6-12-8-11(9-16)4-5-13(12)10-17/h4-5,8H,6-7,10H2,1-3H3
(3)InChIKey: AEGRRYPLKCPBBE-UHFFFAOYAI
(4)Std. InChI: InChI=1S/C15H18N2O2/c1-15(2,3)19-14(18)17-7-6-12-8-11(9-16)4-5-13(12)10-17/h4-5,8H,6-7,10H2,1-3H3
(5)Std. InChIKey: AEGRRYPLKCPBBE-UHFFFAOYSA-N

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