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| CAS No.: | 893566-74-0 |
|---|---|
| Name: | 6-BROMO-3,4-DIHYDRO-1H-ISOQUINOLINE-2-CARBOXYLIC ACID TERT-BUTYL ESTER |
| Molecular Structure: | |
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| Formula: | C14H18BrNO2 |
| Molecular Weight: | 312.206 |
| Synonyms: | 6-bromo-3,4-dihydro-1H-isoquinoline-2-carboxylicacid tert-butyl ester;tert-Butyl6-bromo-3,4-dihydroisoquinoline-2(1H)-carboxylate; |
| Density: | 1.353g/cm3 |
| Boiling Point: | 374.2 °C at 760 mmHg |
| Flash Point: | 180.1 °C |
| PSA: | 29.54000 |
| LogP: | 3.68020 |
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- Total:33 Page 1 of 1 1
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Specification
The 2(1H)-Isoquinolinecarboxylicacid, 6-bromo-3,4-dihydro-, 1,1-dimethylethyl ester, with CAS registry number 893566-74-0, belongs to the following product category: Chiral Chemicals. It has the systematic name of tert-butyl 6-bromo-3,4-dihydro-1H-isoquinoline-2-carboxylate. And the chemical formula of this chemical is C14H18BrNO2.
Physical properties of 2(1H)-Isoquinolinecarboxylicacid, 6-bromo-3,4-dihydro-, 1,1-dimethylethyl ester: (1)ACD/LogP: 3.72; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 3.72; (4)ACD/LogD (pH 7.4): 3.72; (5)#H bond acceptors: 3; (6)#H bond donors: 0; (7)#Freely Rotating Bonds: 2; (8)Polar Surface Area: 29.54 Å2; (9)Index of Refraction: 1.559; (10)Molar Refractivity: 74.49 cm3; (11)Molar Volume: 230.6 cm3; (12)Polarizability: 29.53×10-24cm3; (13)Surface Tension: 43.3 dyne/cm; (14)Enthalpy of Vaporization: 62.16 kJ/mol; (15)Vapour Pressure: 8.48E-06 mmHg at 25°C.
You can still convert the following datas into molecular structure:
(1)SMILES: CC(C)(C)OC(=O)N1CCc2cc(ccc2C1)Br
(2)InChI: InChI=1/C14H18BrNO2/c1-14(2,3)18-13(17)16-7-6-10-8-12(15)5-4-11(10)9-16/h4-5,8H,6-7,9H2,1-3H3
(3)InChIKey: SZIPGDGOBMFCEH-UHFFFAOYAL
(4)Std. InChI: InChI=1S/C14H18BrNO2/c1-14(2,3)18-13(17)16-7-6-10-8-12(15)5-4-11(10)9-16/h4-5,8H,6-7,9H2,1-3H3
(5)Std. InChIKey: SZIPGDGOBMFCEH-UHFFFAOYSA-N