Basic information
- Standard SMILES
O=C(O)c1ccc2cc[nH]c2c1- InChIKey
GHTDODSYDCPOCW-UHFFFAOYSA-N- Molecular formula
- C9H7NO2
- Average molar mass
- 161.16 g/mol
Names & identifiers
- Preferred name
- 1H-indole-6-carboxylic acid
- IUPAC
- 1H-indole-6-carboxylic acid
- English name
- Indole-6-carboxylic acid
- Molecular formula
- C9H7NO2
- Molecular weight
- 161.16
Names & synonyms
Show more names
Database identifiers
- CAS
1670-82-2- PubChem CID
- 595230
- ChEMBL
CHEMBL1229732- EC Number
- 605-464-3
- Nikkaji
- J1.253.220B
Properties
Computed structural properties
- XLogP
- 2.1
- Topological polar surface area
- 53.1 Ų
- Hydrogen bond donors
- 2
- Hydrogen bond acceptors
- 2
- Rotatable bonds
- 1
- Heavy atoms
- 12
- Formal charge
- 0
- Complexity
- 193
Physicochemical properties
- Melting point
- 249 · 249-253 °C(lit.)
- Boiling point
- 287.44 °C · 287.44°C (rough estimate)
- Density
- 1.248 · 1.2480 (rough estimate)
- refractive index
- 1.505 · 1.5050 (estimate)
- storage temp.
- Keep in dark place,Sealed in dry,Room Temperature
- pka
- 4.44 · 4.44±0.30(Predicted)
- form
- Powder
- color
- Yellow-beige to orange-brown
- BRN
- 123991 · 123991
- InChI
- InChI=1S/C9H7NO2/c11-9(12)7-2-1-6-3-4-10-8(6)5-7/h1-5,10H,(H,11,12)
- InChIKey
- GHTDODSYDCPOCW-UHFFFAOYSA-N
- SMILES
- N1C2=C(C=CC(C(O)=O)=C2)C=C1
- CAS DataBase Reference
- 1670 · 1670-82-2(CAS DataBase Reference)
- UNSPSC Code
- 12352100 · 12352100
- NACRES
- 22 · NA.22
- Symbol(GHS)
- 7 · GHS07
- Signal word
- Warning
- Hazard statements
- 315 · H315-H319-H335
- Precautionary statements
- 261 · P261-P280a-P304+P340-P305+P351+P338-P405-P501a
- Hazard Codes
- Xn,Xi
- Risk Statements
- 36 · 36/37/38-21/22-20/21/22-51-36-22
- Safety Statements
- 22 · 22-24/25-37/39-26
- WGK Germany
- 3 · 3
- Hazard Note
- Irritant
- HS Code
- 29339900 · 29339900
Safety & regulation
GHS classification
GHS Classification
This chemical does not meet GHS hazard criteria for 9.1% (1 of 11) of reports.
Warning
H302 (36.4%): Harmful if swallowed [Warning Acute toxicity, oral]
P261, P264, P264+P265, P270, P271, P280, P301+P317, P302+P352, P304+P340, P305+P351+P338, P317, 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 11 reports by companies from 8 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.
Hazard information
Safety data
- wgk
- 3
- hs_code
- 29339900
- risk_code
- 36/37/38-21/22-20/21/22-51-36-22
- Signal word
- Warning
- Symbol(GHS)
- GHS07
- hazard_code
- Xn,Xi
- hazard_note
- Irritant
- safety_code
- 22-24/25-37/39-26
- Hazard statements
- H315-H319-H335
- Precautionary statements
- P261-P280a-P304+P340-P305+P351+P338-P405-P501a
Chemistry & industry
Applications
Uses• ;Reactant for preparation of D-glutamic acid-based inhibitors of E. coli MurD ligase1• ;Reactant for preparation of indolylindazoles and indolylpyrazolopyridines as interleukin-2 inducible T cell kinase inhibitors2• ;Reactant for preparation of amide conjugates with ketoprofen, as inhibitors of Gli1-mediated transcription in Hedgehog pathway3• ;Reactant for preparation of piperazine-bisamide analogs as human growth hormone secretagogue receptor antagonists for treatment of obesity4• ;Reactant for preparation of pyridinyl carboxylates via esterification with chlorohyd
UsesReactant for preparation of D-glutamic acid-based inhibitors of E. coli MurD ligaseReactant for preparation of indolylindazoles and indolylpyrazolopyridines as interleukin-2 inducible T cell kinase inhibitorsReactant for preparation of amide conjugates with ketoprofen, as inhibitors of Gli1-mediated transcription in Hedgehog pathwayReactant for preparation of piperazine-bisamide analogs as human growth hormone secretagogue receptor antagonists for treatment of obesityReactant for preparation of pyridinyl carboxylates via esterification with chlorohydroxypyridine as SARS-CoV 3CL proinhibitorsReactant for preparation of (indolecarbonyl)-D-phenylglycinamide amides as factor Xa inhibitors
UsesReactant for preparation of D-glutamic acid-based inhibitors of E. coli MurD ligase Reactant for preparation of indolylindazoles and indolylpyrazolopyridines as interleukin-2 inducible T cell kinase inhibitors Reactant for preparation of amide conju
Upstream & downstream products
Upstream raw materials
Downstream products
Suppliers50 total
Related reactions
Linked notes
Loading…