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1,1-Dimethylethyl 6-Bromo-3,4-Dihydro-2(1H)-Isoquinolinecarboxylate
CAS: 893566-74-0 | C14H18BrNO2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
893566-74-0
Molecular Formula:
C14H18BrNO2
Molecular Mass:
312.21 g/mol
Names and Synonyms:
1,1-Dimethylethyl 6-Bromo-3,4-Dihydro-2(1H)-Isoquinolinecarboxylate
2(1H)-Isoquinolinecarboxylic acid, 6-bromo-3,4-dihydro-, 1,1-dimethylethyl ester
1,1-Dimethylethyl 6-bromo-3,4-dihydro-2(1H)-isoquinolinecarboxylate
tert-Butyl 6-bromo-3,4-dihydroisoquinoline-2(1H)-carboxylate
6-bromo-3,4-dihydro-1H-isoquinoline-2-carboxylic acid tert-butyl ester
6-Bromo-2-tert-butoxycarbonyl-1,2,3,4-tetrahydroisoquinoline
tert-Butyl-6-bromo-3,4-dihydro-1H-isoquinoline-2-carboxylate
Identifiers:
SMILES:
CC(C)(C)OC(=O)N1CCc2cc(Br)ccc2C1
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
Spectral Data
NMR, IR, and Mass spectral data
1H NMR
13C NMR
Predicting NMR spectra...
10 ppm
9
8
7
6
5
4
3
2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
160
140
120
100
80
60
40
20
0 ppm
| Shift (ppm) | DEPT | Assignment |
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Note: These NMR spectra are predicted computationally and may differ from experimental data. Predictions are based on chemical environment analysis.
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 312.21 g/mol | CAS Common Chemistry |
| 312.20700000000005 g/mol | RDKit | |
| 311.052090916 g/mol | RDKit | |
| Canonical SMILES | O=C(OC(C)(C)C)N1CC2=CC=C(Br)C=C2CC1 | CAS Common Chemistry |
| 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 | CAS Common Chemistry |
| InChI Key | InChIKey=SZIPGDGOBMFCEH-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | 1,1-Dimethylethyl 6-bromo-3,4-dihydro-2(1H)-isoquinolinecarboxylate | CAS Common Chemistry |
| Heavy Atom Count | 18 | RDKit |
| Hydrogen Bond Acceptors | 2 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 0 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 29.54 Ų | RDKit |
| LogP | 3.742300000000003 | RDKit |
| Molar Refractivity | 74.49000000000004 | RDKit |
