4-{5-[2-(4-methoxyphenoxy)ethyl]-4-methyl-1,3-thiazol-2-yl}azepan-4-ol hydrochloride

• ChemBase ID: 62260
• Molecular Formular: C19H27ClN2O3S
• Molecular Mass: 398.94728
• Monoisotopic Mass: 398.14309141
• SMILES: c1(nc(c(s1)CCOc1ccc(cc1)OC)C)C1(CCNCCC1)O.Cl
• Canonical SMILES: COc1ccc(cc1)OCCc1sc(nc1C)C1(O)CCNCCC1.Cl
• InChI: InChI=1S/C19H26N2O3S.ClH/c1-14-17(8-13-24-16-6-4-15(23-2)5-7-16)25-18(21-14)19(22)9-3-11-20-12-10-19;/h4-7,20,22H,3,8-13H2,1-2H3;1H
• InChIKey: ZSVKZRKUBPNJCP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-{5-[2-(4-methoxyphenoxy)ethyl]-4-methyl-1,3-thiazol-2-yl}azepan-4-ol hydrochloride
• IUPAC Traditional name: 4-{5-[2-(4-methoxyphenoxy)ethyl]-4-methyl-1,3-thiazol-2-yl}azepan-4-ol hydrochloride
• Synonyms: 4-{5-[2-(4-Methoxy-phenoxy)-ethyl]-4-methyl-thiazol-2-yl}-azepan-4-ol hydrochloride

Database IDs

• MDL Number: MFCD21605875
• PubChem SID: 162027999
• PubChem CID: 71298622

CALCULATED PROPERTIES

• Acid pKa: 13.069822
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -0.90331227
• LogD (pH = 7.4): 0.07425093
• Log P: 2.2887247
• Molar Refractivity: 99.0301 cm^3
• Polarizability: 38.727016 Å^3
• Polar Surface Area: 63.61 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false