Back to Search
Molecule
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
Identifiers
CAS Registry Number
893566-74-0
SMILES
CC(C)(C)OC(=O)N1CCc2cc(Br)ccc2C1
InChI Key
SZIPGDGOBMFCEH-UHFFFAOYSA-N
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
Names and Synonyms
- 1,1-Dimethylethyl 6-Bromo-3,4-Dihydro-2(1H)-Isoquinolinecarboxylate Synonym
- 2(1H)-Isoquinolinecarboxylic acid, 6-bromo-3,4-dihydro-, 1,1-dimethylethyl ester Synonym
- 1,1-Dimethylethyl 6-bromo-3,4-dihydro-2(1H)-isoquinolinecarboxylate Synonym
- tert-Butyl 6-bromo-3,4-dihydroisoquinoline-2(1H)-carboxylate Synonym
- 6-bromo-3,4-dihydro-1H-isoquinoline-2-carboxylic acid tert-butyl ester Synonym
- 6-Bromo-2-tert-butoxycarbonyl-1,2,3,4-tetrahydroisoquinoline Synonym
- tert-Butyl-6-bromo-3,4-dihydro-1H-isoquinoline-2-carboxylate Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 312.21 g/mol | CAS Common Chemistry |
| 312.20700000000005 g/mol | RDKit | |
| 312.207 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 |
| 29.31 Ų | chempirical lib | |
| LogP | 3.742300000000003 | RDKit |
| 3.7423 | RDKit | |
| 3.66 | chempirical lib | |
| Molar Refractivity | 74.49000000000004 cm³/mol | RDKit |
| Ring Count | 2 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.5 | RDKit |
| Exact Mass | 311.052090916 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
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 |
|---|
Note: These NMR spectra are predicted computationally and may differ from experimental data. Predictions are based on chemical environment analysis.
External Resources
Convert
Quick conversion
MW = 312.21 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C14H18BrNO2.
