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

Name
tert-butyl 6-cyano-3,4-dihydroisoquinoline-2(1H)-carboxylate
EINECS
CAS No. 166398-33-0
Article Data9
CAS DataBase
Density 1.163 g/cm³
Solubility
Melting Point
Formula C₁₅H₁₈N₂O₂
Boiling Point 386.817 °C at 760 mmHg
Molecular Weight 258.32
Flash Point 187.74 °C
Transport Information
Appearance
Safety
Risk Codes
Molecular Structure
Hazard Symbols
Synonyms tert-Butyl6-cyano-3,4-dihydro-2(1H)-isoquinolinecarboxylate;
PSA 53.33000
LogP 2.78938

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

Product Name

tert-butyl 6-cyano-3,4-dihydroisoquinoline-2(1H)-carboxylate

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

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