Basic information
- CAS
1337879-68-1- Standard SMILES
N#Cc1ccc2cnc(N)cc2c1- InChIKey
YVDSTDSDVBTLRD-UHFFFAOYSA-N- Molecular formula
- C10H7N3
- Average molar mass
- 169.18 g/mol
- Monoisotopic mass
- 169.06399724
Names & identifiers
- Preferred name
- 3-Aminoisoquinoline-6-carbonitrile
- IUPAC
- 3-aminoisoquinoline-6-carbonitrile
- English name
- 3-aMinoisoquinoline-6-carbonitrile
- Molecular formula
- C10H7N3
- Molecular weight
- 169.18
Names & synonyms
3-AMINOISOQUINOLINE-6-CARBONITRILE1337879-68-1SCHEMBL18987321DTXSID00857233GS40646-Isoquinolinecarbonitrile, 3-amino-
Database identifiers
- CAS
1337879-68-1- PubChem CID
- 71742575
- DTXSID
DTXSID00857233
Properties
Computed structural properties
- XLogP
- 1.5
- Topological polar surface area
- 62.7 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 3
- Rotatable bonds
- 0
- Heavy atoms
- 13
- Formal charge
- 0
- Complexity
- 230
Physicochemical properties
- Boiling point
- 419.5 · 419.5±25.0 °C(Predicted)
- Density
- 1.29 · 1.29±0.1 g/cm3(Predicted)
- pka
- 3.4 · 3.40±0.38(Predicted)
- Symbol(GHS)
- 7 · GHS07
- Signal word
- Warning
- Hazard statements
- 302 · H302
- Precautionary statements
- 280 · P280-P305+P351+P338
Safety & regulation
Safety information is for reference only and does not replace the supplier’s Safety Data Sheet (SDS), applicable regulations, or professional assessment.
Safety data
- Signal word
- Warning
- Symbol(GHS)
- GHS07
- Hazard statements
- H302
- Precautionary statements
- P280-P305+P351+P338
Chemistry & industry
Suppliers2 total
上海健超生物科技有限公司15021035486 18081542813 · [email protected]
四川铂友生物科技有限公司（原四川佰朋）028-65791793 18140026355 · [email protected]
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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