3-(3,5-dihydroxyphenyl)propanoic acid

• ChemBase ID: 157345
• Molecular Formular: C9H10O4
• Molecular Mass: 182.1733
• Monoisotopic Mass: 182.0579088
• SMILES: c1c(cc(cc1O)O)CCC(=O)O
• Canonical SMILES: OC(=O)CCc1cc(O)cc(c1)O
• InChI: InChI=1S/C9H10O4/c10-7-3-6(1-2-9(12)13)4-8(11)5-7/h3-5,10-11H,1-2H2,(H,12,13)
• InChIKey: ITPFIKQWNDGDLG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(3,5-dihydroxyphenyl)propanoic acid
• IUPAC Traditional name: 3-(3,5-dihydroxyphenyl)propanoic acid
• Synonyms: 3-(3,5-Dihydroxyphenyl)-1-propanoic acid; 3-(3,5-Dihydroxyphenyl)propionic acid; 3,5-Dihydroxyhydrocinnamic acid; 3-(3,5-二羟苯基)-1-丙酸; 3-(3,5-二羟苯基)丙酸; 3,5-二羟苯基丙酸

Database IDs

• CAS Number: 26539-01-5
• MDL Number: MFCD12923243
• Beilstein Number: 2723516
• PubChem SID: 162251482
• PubChem CID: 161525

CALCULATED PROPERTIES

• Acid pKa: 3.817707
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): -0.23674823
• LogD (pH = 7.4): -1.8125877
• Log P: 1.4484321
• Molar Refractivity: 45.9284 cm^3
• Polarizability: 17.63178 Å^3
• Polar Surface Area: 77.76 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• European Hazard Symbols: Harmful (Xn)
• German water hazard class: 3
• Risk Statements: 22-43
• Safety Statements: 36/37
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H302-H317
• GHS Precautionary statements: P280

Product Information

• Purity: ≥95.0% (HPLC)
• Grade: analytical standard
• Shelf Life: (limited shelf life, expiry date on the label)
• Empirical Formula (Hill Notation): C9H10O4