Basic information
- CAS
32387-21-6- Standard SMILES
Cn1cc(C(=O)O)c2ccccc21- InChIKey
HVRCLXXJIQTXHC-UHFFFAOYSA-N- Molecular formula
- C10H9NO2
- Average molar mass
- 175.18 g/mol
- Monoisotopic mass
- 175.06332853
Overview
1-methylindole-3-carboxylic acid has been reported in Arabidopsis thaliana and Eutrema japonicum with data available.
Names & identifiers
- Preferred name
- 1-Methylindole-3-carboxylic acid
- IUPAC
- 1-methylindole-3-carboxylic acid
- English name
- 1-Methyl-1H-indole-3-carboxylic acid
- Molecular formula
- C10H9NO2
- Molecular weight
- 175.18
Names & synonyms
32387-21-61-Methylindole-3-carboxylic acidDTXSID70357533RefChem:434637DTXCID20308590628-244-91-Methyl-1H-Indole-3-Carboxylic Acid1-Methyl-3-indolecarboxylic acid1H-Indole-3-carboxylic acid, 1-methyl-MFCD013212441-Methylindole-3-carboxylicacidBionet2_001079
Show more names
RARECHEM AL BE 0557Ramosetron Impurity 7N-Methylindole acetateMethylindole-3-carboxylic1-METHYLINDOLE-3-CARBOXYLIC ACID 97%1-Methylindole-3-carboxylic acid ,97%
Ramosetron Impurity 20SCHEMBL535878orb3031548SCHEMBL7871885CHEMBL1650259SCHEMBL29965768N-methylindole-3-carboxylic acid1-methylindole-3-carboxilic acid
Database identifiers
- CAS
32387-21-6- PubChem CID
- 854040
- DTXSID
DTXSID70357533- ChEMBL
CHEMBL1650259- EC Number
- 628-244-9
- Nikkaji
- J1.089.399B
Properties
Computed structural properties
- XLogP
- 1.8
- Topological polar surface area
- 42.2 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 2
- Rotatable bonds
- 1
- Heavy atoms
- 13
- Formal charge
- 0
- Complexity
- 217
Physicochemical properties
- Melting point
- 197 · 197-200 °C (dec.) (lit.)
- Boiling point
- 389 · 389.0±15.0 °C(Predicted)
- Density
- 1.24 · 1.24±0.1 g/cm3(Predicted)
- storage temp.
- Sealed in dry,Room Temperature
- pka
- 4.01 · 4.01±0.10(Predicted)
- form
- Crystalline Powder
- color
- White to beige
- InChI
- 1S/C10H9NO2/c1-11-6-8(10(12)13)7-4-2-3-5-9(7)11/h2-6H,1H3,(H,12,13)
- InChIKey
- HVRCLXXJIQTXHC-UHFFFAOYSA-N
- SMILES
- Cn1cc(C(O)=O)c2ccccc12
- CAS DataBase Reference
- 32387 · 32387-21-6(CAS DataBase Reference)
- UNSPSC Code
- 12352100 · 12352100
- Symbol(GHS)
- 7 · GHS07
- Signal word
- Warning
- Hazard statements
- 315 · H315-H319-H335
- Precautionary statements
- 261 · P261-P264-P271-P280-P302+P352-P305+P351+P338
- target organs
- Respiratory system
- PPE
- 95 · dust mask type N95 (US), Eyeshields, Gloves
- Hazard Codes
- Xi
- Risk Statements
- 36 · 36/37/38
- Safety Statements
- 26 · 26-36
- WGK Germany
- 3 · 3
- HazardClass
- IRRITANT
- HS Code
- 29339900 · 29339900
- Storage Class
- 11 · 11 - Combustible Solids
- Hazard Classifications
- 2 Skin · Eye Irrit. 2Skin Irrit. 2STOT SE 3
Safety & regulation
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 41 reports by companies from 4 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
- PPE
- dust mask type N95 (US), Eyeshields, Gloves
- wgk
- 3
- hs_code
- 29339900
- risk_code
- 36/37/38
- Signal word
- Warning
- Symbol(GHS)
- GHS07
- hazard_code
- Xi
- safety_code
- 26-36
- hazard_class
- IRRITANT
- Storage Class
- 11 - Combustible Solids
- target organs
- Respiratory system
- Hazard statements
- H315-H319-H335
- Hazard Classifications
- Eye Irrit. 2Skin Irrit. 2STOT SE 3
- Precautionary statements
- P261-P264-P271-P280-P302+P352-P305+P351+P338
Chemistry & industry
Applications
UsesReactant for preparation of bisindolyl pyrimidinones analogs of PKC inhibitor LY333531Reactant for preparation of (heteroaryl)(carboxamido)arylpyrrole derivatives as Cdc7 kinase inhibitors, antitumor and antiproliferative agentsReactant for preparation of (pyrrolidinylmethoxy)cyclohexanecarboxylic acids as antigen-4 (VLA-4) antagonistsReactant for preparation of EphB3 receptor tyrosine kinase inhibitorsReactant for preparation of pyrazolodiazepine derivatives as human P2X7 receptor antagonistsReactant for preparation of potent nonpeptidic urotensin II receptor agonistsReactant for preparation of pyrrolizidine esters, amides, and ureas as 5-HT4 receptor ligands
General Description1-Methylindole-3-carboxylic acid is an indole derivative that can be prepared by the oxidation of 1-methylindole-3-aldehyde with alkaline potassium permanganate.
Upstream & downstream products
Upstream raw materials
Suppliers100 total
上海阿拉丁生化科技股份有限公司400-6206333 13167063860 · [email protected]
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Related reactions
55 records
Compound notes
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