6-Amino-1,2-dihydroisoquinolin-1-one
Basic information
- CAS
216099-46-6- Standard SMILES
Nc1ccc2c(=O)[nH]ccc2c1- InChIKey
IZATWLMRJBAQAH-UHFFFAOYSA-N- Molecular formula
- C9H8N2O
- Average molar mass
- 160.17 g/mol
- Monoisotopic mass
- 160.06366288
Names & identifiers
- Preferred name
- 6-Amino-1,2-dihydroisoquinolin-1-one
- IUPAC
- 6-amino-2H-isoquinolin-1-one
- English name
- 6-Aminoisoquinolin-1-ol
- Molecular formula
- C9H8N2O
- Molecular weight
- 160.17
Names & synonyms
6-AMINO-1,2-DIHYDROISOQUINOLIN-1-ONERefChem:540042832-548-9216099-46-66-Aminoisoquinolin-1(2H)-one6-Aminoisoquinolin-1-ol6-amino-2H-isoquinolin-1-one1(2H)-Isoquinolinone, 6-amino-MFCD125473116-Amino-1(2H)-IsoquinolinoneAKOS015901071AKOS015950302
Show more names
6-Aminoisoquinolin-1-ol 96%1-Oxoisoquinolin-6-amine, 6-Aminoisoquinolin-1-ol
PB11021AS-34402Z1255396439AM807154SCHEMBL1096086SCHEMBL3004637DTXSID00679871SY021015
Database identifiers
- CAS
216099-46-6- PubChem CID
- 51342001
- DTXSID
DTXSID00679871- EC Number
- 832-548-9
Properties
Computed structural properties
- XLogP
- 0.7
- Topological polar surface area
- 55.1 Ų
- Hydrogen bond donors
- 2
- Hydrogen bond acceptors
- 2
- Rotatable bonds
- 0
- Heavy atoms
- 12
- Formal charge
- 0
- Complexity
- 225
Physicochemical properties
- Boiling point
- 504.2 · 504.2±50.0 °C(Predicted)
- Density
- 1.287 · 1.287±0.06 g/cm3(Predicted)
- storage temp.
- 2 · under inert gas (nitrogen or Argon) at 2–8 °C
- pka
- 13.54 · 13.54±0.20(Predicted)
- form
- solid
- Appearance
- Off-white to light brown Solid
- InChI
- InChI=1S/C9H8N2O/c10-7-1-2-8-6(5-7)3-4-11-9(8)12/h1-5H,10H2,(H,11,12)
- InChIKey
- IZATWLMRJBAQAH-UHFFFAOYSA-N
- SMILES
- C1(=O)C2=C(C=C(N)C=C2)C=CN1
- UNSPSC Code
- 12352200 · 12352200
- Symbol(GHS)
- 7 · GHS07
- Signal word
- Warning
- Hazard statements
- 315 · H315-H302-H335-H319
- Precautionary statements
- 264 · P264-P270-P301+P312-P330-P501-P264-P280-P305+P351+P338-P337+P313P-P264-P280-P302+P352-P321-P332+P313-P362
- HS Code
- 2933499090 · 2933499090
Safety & regulation
Safety information is for reference only and does not replace the supplier’s Safety Data Sheet (SDS), applicable regulations, or professional assessment.
GHS classification
GHS Classification
Warning
H302 (100%): Harmful if swallowed [Warning Acute toxicity, oral]
P261, P264, P264+P265, P270, P271, P280, P301+P317, P302+P352, P304+P340, P305+P351+P338, P319, P321, P330, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501 (click each P-code to see the statement)
Aggregated GHS information provided per 2 reports by companies from 2 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.
Hazard information
Hazard Classes and CategoriesAcute Tox. 4 (100%)
Safety data
- hs_code
- 2933499090
- Signal word
- Warning
- Symbol(GHS)
- GHS07
- Hazard statements
- H315-H302-H335-H319
- Precautionary statements
- P264-P270-P301+P312-P330-P501-P264-P280-P305+P351+P338-P337+P313P-P264-P280-P302+P352-P321-P332+P313-P362
Chemistry & industry
Applications
Uses6-Aminoisoquinolin-1(2H)-one can be used to treat ocular disease.
Upstream & downstream products
Upstream raw materials
Suppliers
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Related reactions
2 records
Compound notes
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