1,7-Dichloroisoquinoline
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Basic information
- CAS
70810-24-1- Standard SMILES
Clc1ccc2ccnc(Cl)c2c1- InChIKey
NRBSVPXPMBQUGX-UHFFFAOYSA-N- Molecular formula
- C9H5Cl2N
- Average molar mass
- 198.05 g/mol
- Monoisotopic mass
- 196.9799046
Names & identifiers
- Preferred name
- 1,7-Dichloroisoquinoline
- IUPAC
- 1,7-dichloroisoquinoline
- English name
- 1,7-Dichloroisoquinoline
- Molecular formula
- C9H5Cl2N
- Molecular weight
- 198.05
Names & synonyms
1,7-dichloroisoquinoline70810-24-1isoquinoline, 1,7-dichloro-DTXSID90348827RefChem:73672DTXCID80299899827-646-3InChI=1/C9H5Cl2N/c10-7-2-1-6-3-4-12-9(11)8(6)5-7/h1-5MFCD11846494CL1017SCHEMBL1317870AKOS016002946
Show more names
1,7-Dichloroisoquinoline ISO 9001：2015 REACHN-cyclohexyl-1-phenyl-1H-pyrazolo[3,4-d]pyriMidin-4-aMine
CS-W021293AB64632AC-23259DS-11029SY031113EN300-397886AM85384FT-0761370
Database identifiers
- CAS
70810-24-1- PubChem CID
- 640956
- DTXSID
DTXSID90348827- EC Number
- 827-646-3
Properties
Computed structural propertiesFilling in
- XLogP
- 3.7
- Topological polar surface area
- 12.9 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 1
- Rotatable bonds
- 0
- Heavy atoms
- 12
- Formal charge
- 0
- Complexity
- 163
Physicochemical properties
- Melting point
- 138 °C · 138 °C
- Boiling point
- 316 · 316.0±22.0 °C(Predicted)
- Density
- 1.407 · 1.407
- storage temp.
- 2 · under inert gas (nitrogen or Argon) at 2-8°C
- pka
- 1.3 · 1.30±0.33(Predicted)
- Appearance
- White to off-white Solid
- Symbol(GHS)
- 7 · GHS07
- Signal word
- Warning
- Hazard statements
- 302 · H302-H315-H319-H335
- Precautionary statements
- 264 · P264-P280-P302+P352-P321-P332+P313-P362-P264-P280-P305+P351+P338-P337+P313P-P264-P270-P301+P312-P330-P501
- 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
- H302-H315-H319-H335
- Precautionary statements
- P264-P280-P302+P352-P321-P332+P313-P362-P264-P280-P305+P351+P338-P337+P313P-P264-P270-P301+P312-P330-P501
Chemistry & industry
Applications
Uses1,7-Dichloroisoquinoline-d3 is the labeled analogue of 1,7-Dichloroisoquinoline (D438548), used in preparation of 1H-1,2,3-Triazole-5-carboxylic Acid derivatives as Glycolate Oxidase inhibitors for treatment of Hyperoxaluria and related diseases.
Upstream & downstream products
Upstream raw materials
Downstream products
Related reactions
2 records
Compound notes
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