Basic information
- CAS
26180-29-0- Standard SMILES
Cc1ccc(-c2ccccc2)n1-c1cccc(C(=O)O)c1- InChIKey
IDROEJGETCAVOO-UHFFFAOYSA-N- Molecular formula
- C18H15NO2
- Average molar mass
- 277.3 g/mol
- Monoisotopic mass
- 277.11027872
Names & identifiers
- Preferred name
- 3-(2-Methyl-5-phenyl-1H-pyrrol-1-yl)benzoic acid
- IUPAC
- 3-(2-methyl-5-phenylpyrrol-1-yl)benzoic acid
- English name
- 3-(2-methyl-5-phenyl-1H-pyrrol-1-yl)benzoic acid
- Molecular formula
- C18H15NO2
- Molecular weight
- 277.32
Names & synonyms
3-(2-methyl-5-phenyl-1H-pyrrol-1-yl)benzoic acid26180-29-0DTXSID50949056RefChem:1066549DTXCID50202057Benzoic acid, m-(2-methyl-5-phenylpyrrol-1-yl)-3-(2-methyl-5-phenylpyrrol-1-yl)benzoic acidMLS000776762SMR0004131613-(2-methyl-5-phenyl-pyrrol-1-yl)benzoic acid3-(2-Methyl-5-phenyl-pyrrol-1-yl)-benzoic acidCBMicro_038008
Show more names
Benzoic acid, 3-(2-methyl-5-phenyl-1H-pyrrol-1-yl)-
starbld0031701m-(2-Methyl-5-phenylpyrrol-1-yl)benzoic acidOprea1_804230cid_213330orb1986410CHEMBL1449697BDBM52853HMS2767I16
Database identifiers
- CAS
26180-29-0- PubChem CID
- 213330
- DTXSID
DTXSID50949056- ChEMBL
CHEMBL1449697
Properties
Computed structural properties
- XLogP
- 3.9
- Topological polar surface area
- 42.2 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 2
- Rotatable bonds
- 3
- Heavy atoms
- 21
- Formal charge
- 0
- Complexity
- 364
Physicochemical properties
- Boiling point
- 492 · 492.0±33.0 °C(Predicted)
- Density
- 1.14 · 1.14±0.1 g/cm3(Predicted)
- pka
- 3.71 · 3.71±0.10(Predicted)
Chemistry & industry
Suppliers2 total
TargetMol中国（陶术生物）15002134094 · [email protected]
上海陶术生物科技股份有限公司+1-781-999-5354 · [email protected]
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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