Basic information
- CAS
340315-24-4- Standard SMILES
Cc1ccc(C)n1-c1cc(C(=O)O)ccc1O- InChIKey
VGMWQYFVGDAXSK-UHFFFAOYSA-N- Molecular formula
- C13H13NO3
- Average molar mass
- 231.25 g/mol
- Monoisotopic mass
- 231.08954328
Names & identifiers
- Preferred name
- 3-(2,5-dimethyl-1H-pyrrol-1-yl)-4-hydroxybenzoic acid
- IUPAC
- 3-(2,5-dimethylpyrrol-1-yl)-4-hydroxybenzoic acid
- English name
- 3-(2,5-Dimethyl-pyrrol-1-yl)-4-hydroxy-benzoic acid
- Molecular formula
- C13H13NO3
- Molecular weight
- 231.25
Names & synonyms
340315-24-43-(2,5-dimethyl-1H-pyrrol-1-yl)-4-hydroxybenzoic acid3-(2,5-Dimethyl-pyrrol-1-yl)-4-hydroxy-benzoic acid3-(2,5-dimethylpyrrol-1-yl)-4-hydroxybenzoic acidMFCD021951103-(2,5-dimethylpyrrol-1-yl)-4-hydroxy-benzoic acid3-(2,5-dimethylpyrrolyl)-4-hydroxybenzoic acidCBMicro_001230P00059Oprea1_777749CHEMBL3182184SCHEMBL13779278
Show more names
AKOS BB-2962CHEMBRDG-BB 5951546Benzoic acid, 3-(2,5-dimethyl-1H-pyrrol-1-yl)-4-hydroxy-3-(2,5-dimethyl-1H-pyrrol-1-yl)-4-hydroxybenzoic acid(SALTDATA: FREE)
DTXSID40354594SMSF0010536BBL009877SBB027611STK198447AKOS000113164CB02924SB62097
Database identifiers
- CAS
340315-24-4- PubChem CID
- 776830
- DTXSID
DTXSID40354594- ChEMBL
CHEMBL3182184
Properties
Computed structural properties
- XLogP
- 2.3
- Topological polar surface area
- 62.5 Ų
- Hydrogen bond donors
- 2
- Hydrogen bond acceptors
- 3
- Rotatable bonds
- 2
- Heavy atoms
- 17
- Formal charge
- 0
- Complexity
- 284
Physicochemical properties
- Boiling point
- 443.5 · 443.5±45.0 °C(Predicted)
- Density
- 1.24 · 1.24±0.1 g/cm3(Predicted)
- pka
- 4.08 · 4.08±0.10(Predicted)
- Hazard Codes
- Xi
- HazardClass
- IRRITANT
Safety & regulation
Safety information is for reference only and does not replace the supplier’s Safety Data Sheet (SDS), applicable regulations, or professional assessment.
Safety data
- hazard_code
- Xi
- hazard_class
- IRRITANT
Chemistry & industry
Suppliers10 total
武汉凯威斯科技有限公司86-027-67849912 · [email protected]
成都艾娜华化学制剂有限公司028-86612776; 13699069380 · [email protected]
济宁一泽医药科技有限公司15192473210 · [email protected]
河南利恩化工产品有限公司03716091-9097 13383857418 · [email protected]
济南光尘医药科技有限公司18563726319 · [email protected]
济南思考化学有限公司0531-0000 · [email protected]
北京偶合科技有限公司13552068683 13522913783 · [email protected]
北京百灵威科技有限公司18210857532 18210857532 · [email protected]
武汉万鉴生物科技有限公司13277087647 · [email protected]
Hangzhou Huarong Pharm Co., Ltd.571-86758373 +8613588754946 · [email protected]
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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