4-[5-(4-methoxyphenoxymethyl)-4-methyl-1,3-thiazol-2-yl]azepan-4-ol hydrochloride

• ChemBase ID: 62197
• Molecular Formular: C18H25ClN2O3S
• Molecular Mass: 384.9207
• Monoisotopic Mass: 384.12744135
• SMILES: c1(nc(c(s1)COc1ccc(cc1)OC)C)C1(CCNCCC1)O.Cl
• Canonical SMILES: COc1ccc(cc1)OCc1sc(nc1C)C1(O)CCNCCC1.Cl
• InChI: InChI=1S/C18H24N2O3S.ClH/c1-13-16(12-23-15-6-4-14(22-2)5-7-15)24-17(20-13)18(21)8-3-10-19-11-9-18;/h4-7,19,21H,3,8-12H2,1-2H3;1H
• InChIKey: QZQRCKNLXSEXEB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[5-(4-methoxyphenoxymethyl)-4-methyl-1,3-thiazol-2-yl]azepan-4-ol hydrochloride
• IUPAC Traditional name: 4-[5-(4-methoxyphenoxymethyl)-4-methyl-1,3-thiazol-2-yl]azepan-4-ol hydrochloride
• Synonyms: 4-[5-(4-Methoxy-phenoxymethyl)-4-methyl-thiazol-2-yl]-azepan-4-ol hydrochloride

Database IDs

• MDL Number: MFCD21605832
• PubChem SID: 162027936
• PubChem CID: 71298581

CALCULATED PROPERTIES

• Acid pKa: 12.951722
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -1.1895785
• LogD (pH = 7.4): -0.19561449
• Log P: 2.0000634
• Molar Refractivity: 94.1647 cm^3
• Polarizability: 36.967403 Å^3
• Polar Surface Area: 63.61 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false