3-(2,4-dihydroxyphenyl)propanoic acid

• ChemBase ID: 118681
• Molecular Formular: C9H10O4
• Molecular Mass: 182.1733
• Monoisotopic Mass: 182.0579088
• SMILES: c1(cc(ccc1CCC(=O)O)O)O
• Canonical SMILES: OC(=O)CCc1ccc(cc1O)O
• InChI: InChI=1S/C9H10O4/c10-7-3-1-6(8(11)5-7)2-4-9(12)13/h1,3,5,10-11H,2,4H2,(H,12,13)
• InChIKey: HMCMTJPPXSGYJY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(2,4-dihydroxyphenyl)propanoic acid
• IUPAC Traditional name: 3-(2,4-dihydroxyphenyl)propanoic acid
• Synonyms: 3-(2,4-Dihydroxyphenyl)propanoic acid; 2,4-Dihydroxyhydrocinnamic acid; Hydroumbellic acid; 3-(2,4-Dihydroxyphenyl)propionic acid; 3-(2,4-Dihydroxyphenyl)propanoic acid; 2,4-二羟基氢化肉桂酸; 氢化伞形酸; 3-(2,4-二羟基苯)丙酸

Database IDs

• CAS Number: 5631-68-5
• MDL Number: MFCD00143017
• Beilstein Number: 2694769
• PubChem SID: 24863568; 162098097
• PubChem CID: 96384

CALCULATED PROPERTIES

• Acid pKa: 3.819178
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): -0.23533407
• LogD (pH = 7.4): -1.8123969
• Log P: 1.4484321
• Molar Refractivity: 45.9284 cm^3
• Polarizability: 17.631882 Å^3
• Polar Surface Area: 77.76 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Apperance: Powder
• Melting Point: 158-162 °C
• Partition Coefficient: 1.178

Safety Information

• German water hazard class: 3
• Personal Protective Equipment: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter

Product Information

• Purity: ≥95.0% (HPLC); 95+%
• Empirical Formula (Hill Notation): C9H10O4
• Classification: Derivatives & analogs of Natural Compounds

DETAILS

Sigma Aldrich - 37870

Other Notes
Building block for heterocyclic compounds1
Packaging
5 g in glass bottle
500 mg in glass bottle