Basic information
- CAS
32871-99-1- Standard SMILES
COc1cc2cncc(Cc3ccc(Cl)cc3)c2cc1OC- InChIKey
HFQNWJXWPXVHAD-UHFFFAOYSA-N- Molecular formula
- C18H16ClNO2
- Average molar mass
- 313.8 g/mol
- Monoisotopic mass
- 313.0869564
Overview
RN given refers to parent cpd; structure in first source
Names & identifiers
- Preferred name
- 6,7-Dimethoxy-4-(4-chlorobenzyl)isoquinoline
- IUPAC
- 4-[(4-chlorophenyl)methyl]-6,7-dimethoxyisoquinoline
- English name
- 6,7-dimethoxy-4-(4-chlorobenzyl)isoquinoline
- Molecular formula
- C18H16ClNO2
- Molecular weight
- 313.78
Names & synonyms
32871-99-16,7-Dimethoxy-4-(4-chlorobenzyl)isoquinolineDTXSID40186534RefChem:103854DTXCID801090254-[(4-chlorophenyl)methyl]-6,7-dimethoxyisoquinoline4-(4-Chlorobenzyl)-6,7-dimethoxyisoquinoline32872-00-7CHEMBL1622880SCHEMBL27525194NCGC00247301-01DB-263755
Show more names
Isoquinoline, 4-[(4-chlorophenyl)methyl]-6,7-dimethoxy-
6,7-dimethoxy 4-(p-chlorobenzyl) isoquinolineIsoquinoline, 4-((4-chlorophenyl)methyl)-6,7-dimethoxy-
Database identifiers
- CAS
32871-99-1- PubChem CID
- 36271
- DTXSID
DTXSID40186534- ChEMBL
CHEMBL1622880- Nikkaji
- J264.944F
Properties
Computed structural properties
- XLogP
- 4.6
- Topological polar surface area
- 31.4 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 3
- Rotatable bonds
- 4
- Heavy atoms
- 22
- Formal charge
- 0
- Complexity
- 346
Physicochemical properties
- Melting point
- 156 · 156-157 °C(Solv: methanol (67-56-1); ethyl ether (60-29-7))
- Boiling point
- 466.9 · 466.9±40.0 °C(Predicted)
- Density
- 1.225 · 1.225±0.06 g/cm3(Predicted)
- pka
- 6.25 · 6.25±0.11(Predicted)
Chemistry & industry
Suppliers1 total
CHEMICAL LAND21[email protected]
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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