Basic information
- CAS
175276-50-3- Standard SMILES
Cc1cc(C(=O)O)c(C)n1C- InChIKey
JTEBLTWGSAXWEE-UHFFFAOYSA-N- Molecular formula
- C8H11NO2
- Average molar mass
- 153.18 g/mol
- Monoisotopic mass
- 153.07897859
Names & identifiers
- Preferred name
- 1,2,5-trimethyl-1H-pyrrole-3-carboxylic acid
- IUPAC
- 1,2,5-trimethylpyrrole-3-carboxylic acid
- English name
- 1,2,5-Trimethyl-1H-pyrrole-3-carboxylic acid
- Molecular formula
- C8H11NO2
- Molecular weight
- 153.18
Names & synonyms
1,2,5-trimethyl-1H-pyrrole-3-carboxylic acid175276-50-3DTXSID50353038RefChem:215382DTXCID50304101871-843-71,2,5-trimethylpyrrole-3-carboxylic acidMFCD00203866CHEMBL46369511H-Pyrrole-3-carboxylic acid, 1,2,5-trimethyl-CDS1_000211Maybridge1_002499
Show more names
3-Carboxy-1,2,5-trimethyl-1H-pyrrole1,2,5-trimethyl-3-pyrrolecarboxylic acid1,2,5-Trimethyl-1H-pyrrol-3-carboxylic acidw1,2,5-Trimethyl-1H-pyrrole-3-carboxylic acid1,2,5-TRIMETHYLPYRROLE-3-CARBOXYLIC ACID, TECH.1H-Pyrrole-3-carboxylicacid,1,2,5-trimethyl-(9CI)1,2,5-Trimethyl-1H-pyrrole-3-carboxylic acid, tech
DivK1c_001251orb3030161SCHEMBL1041466HMS548J13JTEBLTWGSAXWEE-UHFFFAOYSA-NFr14266AHA27650ALBB-034115
Database identifiers
- CAS
175276-50-3- PubChem CID
- 736491
Properties
Computed structural properties
- XLogP
- 1
- Topological polar surface area
- 42.2 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 2
- Rotatable bonds
- 1
- Heavy atoms
- 11
- Formal charge
- 0
- Complexity
- 169
Physicochemical properties
- Boiling point
- 301.8 · 301.8±37.0 °C(Predicted)
- Density
- 1.13 · 1.13±0.1 g/cm3(Predicted)
- storage temp.
- 2 · 2-8°C
- form
- Solid
- pka
- 5.96 · 5.96±0.50(Predicted)
- Symbol(GHS)
- 7 · GHS07
- Signal word
- Warning
- Hazard statements
- 302 · H302-H319
- Precautionary statements
- 305 · P305+P351+P338
- Hazard Codes
- Xi,Xn
- Risk Statements
- 36 · 36/37/38-36-22
- Safety Statements
- 26 · 26-36/37/39
- WGK Germany
- 3 · 3
- Hazard Note
- 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
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 2 reports by companies from 1 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
- wgk
- 3
- hs_code
- 2933998090
- risk_code
- 36/37/38-36-22
- Signal word
- Warning
- Symbol(GHS)
- GHS07
- hazard_code
- Xi,Xn
- hazard_note
- Irritant
- safety_code
- 26-36/37/39
- Hazard statements
- H302-H319
- Precautionary statements
- P305+P351+P338
Chemistry & industry
Applications
Uses1,2,5-Trimethyl-1H-pyrrole-3-carboxylic Acid, is the building block used for the synthesis of more complex pharmaceutical compounds. It can be used for the preparation of benzothiazole derivatives as potent antitumor agents.
Suppliers19 total
韶远科技(上海)有限公司4000665055 · [email protected]
Career Henan Chemica Co+86-0371-86658258 +86-13203830695 · [email protected]
上海迈瑞尔生化科技有限公司4006356688 18621169109 · [email protected]
上海辅欣医药科技有限公司+86-021-021-50872116 · [email protected]
TargetMol 中国（陶术生物）400-821-0310 15002144251 · [email protected]
赛默飞世尔科技（中国）有限公司800-810-5118 · [email protected]
江苏艾康生物医药研发有限公司025-66028182 17714375163 · [email protected]
上海伯倚化工科技有限公司021-54096810 18017263450 · [email protected]
九鼎化学（上海）科技有限公司4009209199 · [email protected]
安耐吉化学&3A（安徽泽升科技股份有限公司）400-0056266 · [email protected]
上海相辉医药科技有限公司[email protected]
南京宁凡医药科技有限公司
Related reactions
4 records
Compound notes
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