(2S)-2-(3,4,5-trimethoxyphenyl)butanoic acid

• ChemBase ID: 73442
• Molecular Formular: C13H18O5
• Molecular Mass: 254.27902
• Monoisotopic Mass: 254.11542368
• SMILES: O(c1cc(cc(c1OC)OC)[C@H](CC)C(=O)O)C
• Canonical SMILES: CC[C@@H](c1cc(OC)c(c(c1)OC)OC)C(=O)O
• InChI: InChI=1S/C13H18O5/c1-5-9(13(14)15)8-6-10(16-2)12(18-4)11(7-8)17-3/h6-7,9H,5H2,1-4H3,(H,14,15)/t9-/m0/s1
• InChIKey: WBULUDGUWZFLMO-VIFPVBQESA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-2-(3,4,5-trimethoxyphenyl)butanoic acid
• IUPAC Traditional name: (2S)-2-(3,4,5-trimethoxyphenyl)butanoic acid
• Synonyms: (2S)-2-(3,4,5-Trimethoxyphenyl)butyric acid; (2S)-2-(3,4,5-Trimethoxyphenyl)butanoic acid

Database IDs

• CAS Number: 195202-08-5
• MDL Number: MFCD06245370
• PubChem SID: 162038362
• PubChem CID: 2771669

CALCULATED PROPERTIES

• Acid pKa: 3.833516
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 0.45570347
• LogD (pH = 7.4): -1.1211342
• Log P: 2.1255352
• Molar Refractivity: 65.9307 cm^3
• Polarizability: 25.803757 Å^3
• Polar Surface Area: 64.99 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Irritant