Basic information
- CAS
6907-59-1- Standard SMILES
c1ccc(Cc2nccc3ccccc23)cc1- InChIKey
IZTUINVRJSCOIR-UHFFFAOYSA-N- Molecular formula
- C16H13N
- Average molar mass
- 219.28 g/mol
- Monoisotopic mass
- 219.10479942
Names & identifiers
- Preferred name
- 1-Benzylisoquinoline
- IUPAC
- 1-benzylisoquinoline
- English name
- 1-Benzylisoquinoline
- Molecular formula
- C16H13N
- Molecular weight
- 219.28
Names & synonyms
1-BenzylisoquinolineIsoquinoline, 1-benzyl-Isoquinoline, 1-(phenylmethyl)-DTXSID90219124RefChem:75010DTXCID10141615IZTUINVRJSCOIR-UHFFFAOYSA-N6907-59-1UF5CSU3HA61-(PHENYLMETHYL)ISOQUINOLINE1-benzyl-isoquinolineUNII-UF5CSU3HA6
Show more names
SCHEMBL232662SCHEMBL27514654SCHEMBL27514656SCHEMBL29373118AKOS015919234Q1770428
Database identifiers
- CAS
6907-59-1- PubChem CID
- 23345
- DTXSID
DTXSID90219124- UNII
- UF5CSU3HA6
- Nikkaji
- J81.290K
Properties
Computed structural properties
- XLogP
- 4.1
- Topological polar surface area
- 12.9 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 1
- Rotatable bonds
- 2
- Heavy atoms
- 17
- Formal charge
- 0
- Complexity
- 232
Physicochemical properties
- Melting point
- 55.85 °C · 55.85°C
- Boiling point
- 350.1 °C · 350.1°C (rough estimate)
- Density
- 1.0961 · 1.0961 (rough estimate)
- refractive index
- 1.702 · 1.7020 (estimate)
- pka
- 5.95 · 5.95±0.30(Predicted)
- FDA UNII
- 5 CSU3HA6 · UF5CSU3HA6
Chemistry & industry
Upstream & downstream products
Downstream products
Suppliers4 total
宁波季诺化学品有限公司0574-87314919 057487319282 · [email protected]
梯希爱（上海）化工贸易有限公司021-61109150 · [email protected]
吉林中科研伸科技有限公司18143011203 · [email protected]
上海御略医药科技有限公司021-60345187 13671753212 · [email protected]
Related reactions
0 records
No reaction records under the current filter.
Compound notes
Loading…