2-(3,4,5-trimethoxyphenyl)-1,3-thiazolidine hydrochloride

• ChemBase ID: 10907
• Molecular Formular: C12H18ClNO3S
• Molecular Mass: 291.79422
• Monoisotopic Mass: 291.06959212
• SMILES: C1NC(SC1)c1cc(c(c(c1)OC)OC)OC.Cl
• Canonical SMILES: COc1cc(cc(c1OC)OC)C1NCCS1.Cl
• InChI: InChI=1S/C12H17NO3S.ClH/c1-14-9-6-8(12-13-4-5-17-12)7-10(15-2)11(9)16-3;/h6-7,12-13H,4-5H2,1-3H3;1H
• InChIKey: ROAYGVGGCSCHET-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(3,4,5-trimethoxyphenyl)-1,3-thiazolidine hydrochloride
• IUPAC Traditional name: 2-(3,4,5-trimethoxyphenyl)-1,3-thiazolidine hydrochloride
• Synonyms: 2-(3,4,5-Trimethoxy-phenyl)thiazolidine hydrochloride

Database IDs

• CAS Number: 1185296-81-4
• MDL Number: MFCD06801329
• PubChem SID: 160974214
• PubChem CID: 45074738

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.45597956
• LogD (pH = 7.4): 1.2051853
• Log P: 1.6172643
• Molar Refractivity: 68.8311 cm^3
• Polarizability: 27.274212 Å^3
• Polar Surface Area: 39.72 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false