Isoquinoline-1-carboxylic acid
Basic information
- CAS
486-73-7- Standard SMILES
O=C(O)c1nccc2ccccc12- InChIKey
XAAKCCMYRKZRAK-UHFFFAOYSA-N- Molecular formula
- C10H7NO2
- Average molar mass
- 173.17 g/mol
- Monoisotopic mass
- 173.04767846
Names & identifiers
- Preferred name
- Isoquinoline-1-carboxylic acid
- IUPAC
- isoquinoline-1-carboxylic acid
- English name
- Isoquinoline-1-carboxylic acid
- Molecular formula
- C10H7NO2
- Molecular weight
- 173.17
Names & synonyms
Isoquinoline-1-carboxylic acid486-73-71-Isoquinolinecarboxylic acidEINECS 207-639-6DTXSID60197566AI3-61946XAAKCCMYRKZRAK-UHFFFAOYSA-NSC 218351RefChem:792306DTXCID20120057207-639-6InChI=1/C10H7NO2/c12-10(13)9-8-4-2-1-3-7(8)5-6-11-9/h1-6H,(H,12,13)
Show more names
TRIMETHOXYBORANErimethoxyboronMETHYL BORATE-11BIsoquinaldic acid.BORON TRIMETHOXIDERARECHEM AL BO 1345ISOquinoline carboxylic acidIsoquinoline-1-carboxylicaci
isoquinolinecarboxylic acid1-CarboxyisoquinolineMFCD00006901Isoquinaldic acidB8AHM99SW2isoquinoline-1carboxylic acidSCHEMBL287165STR06344
Database identifiers
- CAS
486-73-7- PubChem CID
- 68092
- DTXSID
DTXSID60197566- ChEMBL
CHEMBL1650606- UNII
- B8AHM99SW2
- EC Number
- 207-639-6
- Nikkaji
- J182.231D
Properties
Computed structural properties
- XLogP
- 2.1
- 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
Experimental & physicochemical properties
LogP-0.53
Physicochemical properties
- Melting point
- 164 °C · 164 °C (dec.)(lit.)
- Boiling point
- 68 · 68-69 °C(lit.)
- Density
- 0.932 g/mL · 0.932 g/mL at 20 °C(lit.)
- vapor density
- 3.59 · 3.59 (vs air)
- refractive index
- 20 · n20/D 1.358(lit.)
- Flash point
- 8 °F · 8 °F
- storage temp.
- Keep in dark place,Sealed in dry,Room Temperature
- Water Solubility
- Soluble in water
- form
- powder to crystal
- pka
- 1.09 · 1.09±0.10(Predicted)
- color
- Light orange to Yellow to Green
- Merck
- 13 · 13,9784
- BRN
- 129177 · 129177
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
H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation]
P261, P264, P264+P265, P271, P280, P302+P352, P304+P340, P305+P351+P338, P319, P321, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501 (click each P-code to see the statement)
Aggregated GHS information provided per 7 reports by companies from 3 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.
Hazard information
Hazard Classes and CategoriesSkin Irrit. 2 (100%)
Safety data
- F
- 21
- PPE
- Eyeshields, Gloves, type N95 (US)
- wgk
- 3
- rtecs
- ED5600000
- ridadr
- UN 2416 3/PG 2
- hs_code
- 29334990
- risk_code
- 11-21-23/25-36/37/38-39/23/24/25-23/24/25-10
- Signal word
- Warning
- Symbol(GHS)
- GHS07
- hazard_code
- Xn,Xi,T,F
- safety_code
- 22-24/25-45-36/37/39-27-16-36-26-36/37-25-23
- hazard_class
- IRRITANT
- Storage Class
- 11 - Combustible Solids
- Hazard statements
- H315-H319-H335
- Precautionary statements
- P261-P280a-P304+P340-P305+P351+P338-P405-P501a
Chemistry & industry
Applications
UsesIsoquinoline-1-carboxylic acid was used in the preparation of 4-cyano-3-ethoxy-1-hydroxy-5,6,7,8-tetrahydroisoquinoline.
Upstream & downstream products
Downstream products
Related reactions
71 records
Compound notes
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