Isoquinoline-4-carboxylic acid
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Basic information
- CAS
7159-36-6- Standard SMILES
O=C(O)c1cncc2ccccc12- InChIKey
MCVMLYSLPCECGO-UHFFFAOYSA-N- Molecular formula
- C10H7NO2
- Average molar mass
- 173.17 g/mol
- Monoisotopic mass
- 173.04767847
Names & identifiers
- Preferred name
- Isoquinoline-4-carboxylic acid
- IUPAC
- isoquinoline-4-carboxylic acid
- English name
- Isoquinoline-4-carboxylic acid
- Molecular formula
- C10H7NO2
- Molecular weight
- 173.17
Names & synonyms
Isoquinoline-4-carboxylic acid7159-36-6DTXSID00332696RefChem:350073DTXCID90283789695-616-54-Isoquinolinecarboxylic acidMFCD00094344Isoquinoline-4-carboxylicacid4-carboxy-isoquinolineisoquinoline-4-carboxylicIsoquinolin-4-carboxylic acid
Show more names
4-CarboxyisoquinolineIsoquinoline-4-carboxylicaciIsoquinoline-4-carboxylic acid ISO 9001：2015 REACH4-Isoquinolinecarboxylic acid (6CI, 7CI, 8CI, 9CI, ACI)
orb3031587SCHEMBL2149297SCHEMBL30430793MCVMLYSLPCECGO-UHFFFAOYSA-NFr12186SBB066350AKOS005216137AB03356
Database identifiers
- CAS
7159-36-6- PubChem CID
- 459768
- DTXSID
DTXSID00332696- EC Number
- 695-616-5
- Nikkaji
- J1.427.036A
Properties
Computed structural propertiesFilling in
- XLogP
- 1.6
- Topological polar surface area
- 50.2 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 3
- Rotatable bonds
- 1
- Heavy atoms
- 13
- Formal charge
- 0
- Complexity
- 205
Physicochemical properties
- Melting point
- 264 · 264-266 °C
- Boiling point
- 405.6 · 405.6±18.0 °C(Predicted)
- Density
- 1.339 · 1.339±0.06 g/cm3(Predicted)
- storage temp.
- 2 · 2-8°C
- pka
- 1 · 1.00±0.10(Predicted)
- Appearance
- White to off-white Solid
- Symbol(GHS)
- 7 · GHS07
- Signal word
- Warning
- Hazard statements
- 302 · H302-H315-H319-H335
- Precautionary statements
- 271 · P271-P261-P280
- Hazard Codes
- Xi,Xn
- Risk Statements
- 22 · 22-36
- Safety Statements
- 26 · 26
- HazardClass
- IRRITANT
- 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 (97.6%): Harmful if swallowed [Warning Acute toxicity, oral]；H319 (100%): Causes serious eye irritation [Warning Serious eye damage/eye irritation]
P264, P264+P265, P270, P280, P301+P317, P305+P351+P338, P330, P337+P317, and P501 (click each P-code to see the statement)
Aggregated GHS information provided per 41 reports by companies from 4 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.；Information may vary between notifications depending on impurities, additives, and other factors. The percentage value in parenthesis indicates the notified classification ratio from companies that provide hazard codes. Only hazard codes with percentage values above 10% are shown. For more detailed information, please visit ECHA C&L website.
Hazard information
Hazard Classes and CategoriesAcute Tox. 4 (97.6%)；Eye Irrit. 2A (100%)
Safety data
- hs_code
- 2933499090
- risk_code
- 22-36
- Signal word
- Warning
- Symbol(GHS)
- GHS07
- hazard_code
- Xi,Xn
- safety_code
- 26
- hazard_class
- IRRITANT
- Hazard statements
- H302-H315-H319-H335
- Precautionary statements
- P271-P261-P280
Chemistry & industry
Upstream & downstream products
Upstream raw materials
Downstream products
Suppliers
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Related reactions
10 records
Compound notes
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