2-(2-imino-1,3-thiazolidin-3-yl)-1-phenylethan-1-ol hydrochloride

• ChemBase ID: 122917
• Molecular Formular: C11H15ClN2OS
• Molecular Mass: 258.7676
• Monoisotopic Mass: 258.05936179
• SMILES: C1(=N)N(CC(c2ccccc2)O)CCS1.Cl
• Canonical SMILES: OC(c1ccccc1)CN1CCSC1=N.Cl
• InChI: InChI=1S/C11H14N2OS.ClH/c12-11-13(6-7-15-11)8-10(14)9-4-2-1-3-5-9;/h1-5,10,12,14H,6-8H2;1H
• InChIKey: HXCSOQNQZVYAJC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(2-imino-1,3-thiazolidin-3-yl)-1-phenylethan-1-ol hydrochloride
• IUPAC Traditional name: 2-(2-imino-1,3-thiazolidin-3-yl)-1-phenylethanol hydrochloride
• Synonyms: 2-(2-iminothiazolidin-3-yl)-1-phenylethanol hydrochloride; 2-(2-imino-1,3-thiazolidin-3-yl)-1-phenylethan-1-ol hydrochloride

Database IDs

• CAS Number: 15591-41-0
• MDL Number: MFCD00044726
• PubChem SID: 162217270
• PubChem CID: 2723670

CALCULATED PROPERTIES

• Acid pKa: 14.093987
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -0.77893275
• LogD (pH = 7.4): -0.11880672
• Log P: 1.6159737
• Molar Refractivity: 73.8579 cm^3
• Polarizability: 24.368912 Å^3
• Polar Surface Area: 47.32 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 199 - 201°C
• Hydrophobicity(logP): 1.032

Product Information

• Purity: 95%
• Salt Data: HCl