Basic information
- CAS
186129-25-9- Standard SMILES
Cn1ccc2cc(C(=O)O)ccc21- InChIKey
UHQAIJFIXCOBCN-UHFFFAOYSA-N- Molecular formula
- C10H9NO2
- Average molar mass
- 175.18 g/mol
- Monoisotopic mass
- 175.06332853
Names & identifiers
- Preferred name
- 1-Methyl-1H-indole-5-carboxylic acid
- IUPAC
- 1-methylindole-5-carboxylic acid
- English name
- 1-Methyl-1H-indole-5-carboxylic acid
- Molecular formula
- C10H9NO2
- Molecular weight
- 175.18
Names & synonyms
1-Methyl-1H-Indole-5-Carboxylic AcidRefChem:433870676-097-4186129-25-91-methylindole-5-carboxylic Acid1-Methyl-5-indolecarboxylic Acid1H-Indole-5-carboxylic acid, 1-methyl-MFCD038398591-Methyl-5-indolecarboxylicAcidSCHEMBL103922orb3031544SCHEMBL3392072
Show more names
5-Carboxy-1-methyl-1H-indole1-Methyl-1H-indole-5-carboxylicacid97%1-Methyl-1H-indole-5-carboxylic acid 97%
N-methylindol-5-carboxylic acidSCHEMBL30233739DTXSID20426748UHQAIJFIXCOBCN-UHFFFAOYSA-NFr12251ALBB-014094Methyl 1H-indole-5-carboxylic acidSBB066707
Database identifiers
- CAS
186129-25-9- PubChem CID
- 7015601
- DTXSID
DTXSID20426748- EC Number
- 676-097-4
Properties
Computed structural properties
- XLogP
- 2.2
- 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
- 221 · 221-223.5
- Boiling point
- 389 · 389.0±15.0 °C(Predicted)
- Density
- 1.24 · 1.24±0.1 g/cm3(Predicted)
- storage temp.
- 2 · 2-8°C
- pka
- 4.44 · 4.44±0.30(Predicted)
- Appearance
- White to light yellow Solid
- Symbol(GHS)
- 7 · GHS07
- Signal word
- Warning
- Hazard statements
- 315 · H315-H319-H335
- Precautionary statements
- 271 · P271-P280
- Hazard Codes
- Xn,Xi
- Risk Statements
- 36 · 36/37/38-20/21/22-36
- Safety Statements
- 26 · 26-36/37/39-22
- Hazard Note
- Harmful
- HazardClass
- IRRITANT
- HS Code
- 2933998090 · 2933998090
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
Danger
H301 (25%): Toxic if swallowed [Danger Acute toxicity, oral]
P261, P262, P264, P264+P265, P270, P271, P280, P301+P316, P301+P317, P302+P352, P304+P340, P305+P351+P338, P316, P317, P319, P321, P330, P332+P317, P337+P317, P361+P364, P362+P364, P403+P233, P405, and P501 (click each P-code to see the statement)
Aggregated GHS information provided per 4 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 CategoriesAcute Tox. 4 (25%)
Safety data
- hs_code
- 2933998090
- risk_code
- 36/37/38-20/21/22-36
- Signal word
- Warning
- Symbol(GHS)
- GHS07
- hazard_code
- Xn,Xi
- hazard_note
- Harmful
- safety_code
- 26-36/37/39-22
- hazard_class
- IRRITANT
- Hazard statements
- H315-H319-H335
- Precautionary statements
- P271-P280
Chemistry & industry
Applications
Uses5-Carboxy-1-methylindole is used in the preparation of diazaspiro ROCK inhibitors which is used for treating diseases.
Upstream & downstream products
Upstream raw materials
Downstream products
Suppliers66 total
宁波振岳医药科技有限公司19817745290 · [email protected]
Career Henan Chemica Co+86-0371-86658258 +86-13203830695 · [email protected]
陕西缔都新材料有限公司
Related reactions
10 records
Compound notes
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