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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 | Hazard Symbols | N/A | |
Synonyms |
tert-Butyl6-cyano-3,4-dihydro-2(1H)-isoquinolinecarboxylate; |
Article Data | 9 |
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