Basic information
- CAS
21144-17-2- Standard SMILES
COc1ccc(CCC(=O)O)c(O)c1- InChIKey
CGWRDLSMEFSEDN-UHFFFAOYSA-N- Molecular formula
- C10H12O4
- Average molar mass
- 196.2 g/mol
- Monoisotopic mass
- 196.07355886
Names & identifiers
- Preferred name
- 3-(2-Hydroxy-4-methoxyphenyl)propanoic acid
- IUPAC
- 3-(2-hydroxy-4-methoxyphenyl)propanoic acid
- English name
- 2-hydroxy-4-methoxybenzenepropanoic acid
- Molecular formula
- C10H12O4
- Molecular weight
- 196.2
Names & synonyms
21144-17-24-Methoxymelilotic acid3-(2-hydroxy-4-methoxyphenyl)propanoic acid2-hydroxy-4-methoxyBenzenepropanoic acidMLS000876943MEGxp0_000147orb1991418CHEMBL1477783SCHEMBL21317665ACon1_000497DTXSID201349437HMS2269F19
Show more names
Benzenepropanoic acid, 2-hydroxy-4-methoxy-3-(2'-hydroxy-4'-methoxyphenyl)propanoic acid
AKOS006274449NCGC00169023-01DA-26132SMR0004406063-(2-Hydroxy-4-methoxyphenyl)propionsaure3-(2-hydroxy-4-methoxy-phenyl)propanoic acidT125360BRD-K29711913-001-01-8
Database identifiers
- CAS
21144-17-2- PubChem CID
- 458162
- DTXSID
DTXSID201349437- ChEMBL
CHEMBL1477783
Properties
Computed structural properties
- XLogP
- 1.3
- Topological polar surface area
- 66.8 Ų
- Hydrogen bond donors
- 2
- Hydrogen bond acceptors
- 4
- Rotatable bonds
- 4
- Heavy atoms
- 14
- Formal charge
- 0
- Complexity
- 193
Physicochemical properties
- Melting point
- 91 · 91-92 °C
- Boiling point
- 388 · 388.0±27.0 °C(Predicted)
- Density
- 1.259 · 1.259±0.06 g/cm3(Predicted)
- pka
- 4.82 · 4.82±0.10(Predicted)
Chemistry & industry
Suppliers1 total
TargetMol中国（陶术生物）15002134094 · [email protected]
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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