2-(tert-butylamino)-1-[7-(1-hydroxyethyl)-1-benzofuran-2-yl]ethan-1-ol; but-2-enedioic acid

• ChemBase ID: 154347
• Molecular Formular: C20H27NO7
• Molecular Mass: 393.43088
• Monoisotopic Mass: 393.17875221
• SMILES: CC(c1cccc2c1oc(c2)C(CNC(C)(C)C)O)O.C(=C\C(=O)O)/C(=O)O
• Canonical SMILES: OC(c1cc2c(o1)c(ccc2)C(O)C)CNC(C)(C)C.OC(=O)/C=C/C(=O)O
• InChI: InChI=1S/C16H23NO3.C4H4O4/c1-10(18)12-7-5-6-11-8-14(20-15(11)12)13(19)9-17-16(2,3)4;5-3(6)1-2-4(7)8/h5-8,10,13,17-19H,9H2,1-4H3;1-2H,(H,5,6)(H,7,8)
• InChIKey: UCHVLIWUAUXBBC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(tert-butylamino)-1-[7-(1-hydroxyethyl)-1-benzofuran-2-yl]ethan-1-ol; but-2-enedioic acid
• IUPAC Traditional name: 2-(tert-butylamino)-1-[7-(1-hydroxyethyl)-1-benzofuran-2-yl]ethanol; butenedioic acid
• Synonyms: Hydroxybufuralol maleate salt; 羟基丁呋洛尔 马来酸盐

Database IDs

• MDL Number: MFCD00153807
• PubChem SID: 24895462; 162248486; 24724645
• PubChem CID: 49849385

CALCULATED PROPERTIES

• Acid pKa: 13.006147
• H Acceptors: 3
• H Donor: 3
• LogD (pH = 5.5): -1.4317136
• LogD (pH = 7.4): -0.11892985
• Log P: 1.6835691
• Molar Refractivity: 79.0274 cm^3
• Polarizability: 32.201508 Å^3
• Polar Surface Area: 65.63 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: ethanol: soluble; H2O: soluble
• Apperance: off-white solid; white to off-white
• Melting Point: 159-160.5 °C

Safety Information

• European Hazard Symbols: Harmful (Xn)
• German water hazard class: 3
• Risk Statements: 22
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H302
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves; Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter
• Storage Temperature: 2-8°C

Product Information

• Purity: ≥98% (HPLC)
• Empirical Formula (Hill Notation): C16H23NO3 · C4H4O4

DETAILS

Sigma Aldrich - UC169

Biochem/physiol Actions
Metabolite of bufuralol; product of microsomal oxidation

Sigma Aldrich - H147

Biochem/physiol Actions
Metabolite of bufuralol; product of microsomal oxidation