Methyl (isoquinolin-1-yl)acetate--hydrogen bromide (1/1)
Basic information
- CAS
55841-58-2- Standard SMILES
COC(=O)Cc1[nH+]ccc2ccccc12.[Br-]- InChIKey
KUMUSIFXECKUCC-UHFFFAOYSA-N- Molecular formula
- C12H12BrNO2
- Average molar mass
- 282.13 g/mol
- Monoisotopic mass
- 281.00514
Names & identifiers
- Preferred name
- Methyl (isoquinolin-1-yl)acetate--hydrogen bromide (1/1)
- IUPAC
- methyl 2-isoquinolin-2-ium-1-ylacetate bromide
Names & synonyms
55841-58-2DTXSID40971245Methyl (isoquinolin-1-yl)acetate--hydrogen bromide (1/1)RefChem:1089228DTXCID401398761Isoquinolinium, methoxycarbonylmethyl-, bromideAI3-51342Isoquinolinium, 2-(2-methoxy-2-oxoethyl)-, bromideISOQUINOLINIUM, CARBOXYMETHYL-, BROMIDE, METHYL ESTER
Database identifiers
- CAS
55841-58-2- PubChem CID
- 41644
Properties
Computed structural properties
- Topological polar surface area
- 40.4 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 3
- Rotatable bonds
- 3
- Heavy atoms
- 16
- Formal charge
- 0
- Complexity
- 230
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Compound notes
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