Basic information
- CAS
1542950-01-5- Standard SMILES
CC(C)COc1ccc(-c2ccc(C(=O)O)[nH]2)cc1- InChIKey
RYBJHJPAZRSQPV-UHFFFAOYSA-N- Molecular formula
- C15H17NO3
- Average molar mass
- 259.3 g/mol
Names & identifiers
- Preferred name
- 5-(4-Isobutoxyphenyl)-1H-pyrrole-2-carboxylic acid
- IUPAC
- 5-[4-(2-methylpropoxy)phenyl]-1H-pyrrole-2-carboxylic acid
- English name
- 5-(4-Isobutoxyphenyl)-1H-pyrrole-2-carboxylic acid
- Molecular formula
- C15H17NO3
- Molecular weight
- 259.30038
Names & synonyms
5-(4-Isobutoxyphenyl)-1H-pyrrole-2-carboxylic acid1542950-01-55-[4-(2-methylpropoxy)phenyl]-1H-pyrrole-2-carboxylic acidMFCD31715159AKOS023276663SB63941BS-15239CS-0160760D805065-(4-Isobutoxyphenyl)-1H-pyrrole-2-carboxylicacid1H-Pyrrole-2-carboxylic acid, 5-[4-(2-methylpropoxy)phenyl]-
Database identifiers
- CAS
1542950-01-5
Properties
Computed structural properties
- XLogP
- 3.5
- Topological polar surface area
- 62.3 Ų
- Hydrogen bond donors
- 2
- Hydrogen bond acceptors
- 3
- Rotatable bonds
- 5
- Heavy atoms
- 19
- Formal charge
- 0
- Complexity
- 298
Physicochemical properties
- Boiling point
- 484.7 · 484.7±40.0 °C(Predicted)
- Density
- 1.181 · 1.181±0.06 g/cm3(Predicted)
- storage temp.
- 2 · 2-8°C
- pka
- 4.54 · 4.54±0.10(Predicted)
- Symbol(GHS)
- 7 · GHS07
- Signal word
- Warning
- Hazard statements
- 302 · H302-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.
Safety data
- Signal word
- Warning
- Symbol(GHS)
- GHS07
- Hazard statements
- H302-H315-H319-H335
- Precautionary statements
- P261-P305+P351+P338
Chemistry & industry
Suppliers7 total
上海华思格医药科技有限公司13611612777 · [email protected]
台州川旭医药科技有限公司[email protected] 15165038510 · [email protected]
安耐吉化学&3A（安徽泽升科技股份有限公司）400-0056266 · [email protected]
四川铂友生物科技有限公司（原四川佰朋）028-65791793 18140026355 · [email protected]
江苏艾康生物医药研发有限公司025-58851090 13913916777 · [email protected]
Jilin Chinese Academy of Sciences-yanshen Technology18143011203 · [email protected]
湖北偕丰医药科技有限公司2383948258 19172820304 · [email protected]
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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