Basic information
- CAS
37102-48-0- Standard SMILES
Cc1[nH]ccc1C(=O)O- InChIKey
YBJBJOLFTYIFKP-UHFFFAOYSA-N- Molecular formula
- C6H7NO2
- Average molar mass
- 125.13 g/mol
- Monoisotopic mass
- 125.04767847
Names & identifiers
- Preferred name
- 2-methyl-1H-pyrrole-3-carboxylic acid
- IUPAC
- 2-methyl-1H-pyrrole-3-carboxylic acid
- English name
- 2-METHYL-1H-PYRROLE-3-CARBOXYLIC ACID
- Molecular formula
- C6H7NO2
- Molecular weight
- 125.13
Names & synonyms
2-methyl-1h-pyrrole-3-carboxylic acidDTXSID20292288RefChem:474961DTXCID00243430803-803-137102-48-0MFCD016259491H-Pyrrole-3-carboxylic acid, 2-methyl-2-methylpyrrole-3-carboxylic acidCHEMBL4636656NSC81358SCHEMBL2549032
Show more names
2-Methyl-1H-Pyrrole-3-Carboxylic Acid(WX614100)
2-Methyl-3-pyrrolecarboxylic acidSCHEMBL4733414ALBB-0180783-Pyrrolecarboxylic acid, 2-methyl-BDBM50543166CCG-40445NSC-813582-methyl-1h-pyrrole-3-carboxylicacid
Database identifiers
- CAS
37102-48-0- PubChem CID
- 255666
- DTXSID
DTXSID20292288- ChEMBL
CHEMBL4636656- EC Number
- 803-803-1
Properties
Computed structural properties
- XLogP
- 0.6
- Topological polar surface area
- 53.1 Ų
- Hydrogen bond donors
- 2
- Hydrogen bond acceptors
- 2
- Rotatable bonds
- 1
- Heavy atoms
- 9
- Formal charge
- 0
- Complexity
- 124
Physicochemical properties
- Melting point
- 178 · 178-179℃
- Boiling point
- 322.4 · 322.4±22.0 °C(Predicted)
- Density
- 1.295 · 1.295
- storage temp.
- Sealed in dry,Room Temperature
- form
- solid
- pka
- 5.6 · 5.60±0.50(Predicted)
- Appearance
- Light brown to brown Solid
- InChI
- InChI=1S/C6H7NO2/c1-4-5(6(8)9)2-3-7-4/h2-3,7H,1H3,(H,8,9)
- InChIKey
- YBJBJOLFTYIFKP-UHFFFAOYSA-N
- SMILES
- N1C=CC(C(O)=O)=C1C
- UNSPSC Code
- 12352106 · 12352106
- NACRES
- 21 · NA.21
- Symbol(GHS)
- 7 · GHS07
- Signal word
- Warning
- Hazard statements
- 315 · H315-H319-H335
- Precautionary statements
- 261 · P261-P305+P351+P338
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 39 reports by companies from 2 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
- risk_code
- 36/37/38
- Signal word
- Warning
- Symbol(GHS)
- GHS07
- hazard_code
- Xi
- safety_code
- 26
- 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-P305+P351+P338
Chemistry & industry
Applications
Uses2-Methyl-1H-Pyrrole-3-carboxylic acid was examined for its inhibitory properties of BET bromodomains. 2-Methyl-1H-Pyrrole-3-carboxylic acid is also patented as a plant-growth regulator.
Upstream & downstream products
Upstream raw materials
Downstream products
Suppliers44 total
上海阿拉丁生化科技股份有限公司400-6206333 13167063860 · [email protected]
Career Henan Chemica Co+86-0371-86658258 +86-13203830695 · [email protected]
杭州摩库生物医药科技有限公司+86-057181025280; +8617767106207 · [email protected]
Dayang Chem (Hangzhou) Co.,Ltd.+86-0571-88938639 17705817739 · [email protected]
毕佳索（上海毕得医药科技股份有限公司）400-6005915 · [email protected]
北京索莱宝科技有限公司010-50973130 17801761073 · [email protected]
Hangzhou Sage Chemical Co., Ltd.+86057186818502 13588463833 · [email protected]
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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