2-[(5-chloro-2,4-dimethoxyphenyl)(2-hydroxyethyl)amino]ethan-1-ol

• ChemBase ID: 273475
• Molecular Formular: C12H18ClNO4
• Molecular Mass: 275.72862
• Monoisotopic Mass: 275.09243574
• SMILES: c1(cc(c(cc1OC)OC)Cl)N(CCO)CCO
• Canonical SMILES: OCCN(c1cc(Cl)c(cc1OC)OC)CCO
• InChI: InChI=1S/C12H18ClNO4/c1-17-11-8-12(18-2)10(7-9(11)13)14(3-5-15)4-6-16/h7-8,15-16H,3-6H2,1-2H3
• InChIKey: BEFLZRVWWICSTD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[(5-chloro-2,4-dimethoxyphenyl)(2-hydroxyethyl)amino]ethan-1-ol
• IUPAC Traditional name: 2-[(5-chloro-2,4-dimethoxyphenyl)(2-hydroxyethyl)amino]ethanol
• Synonyms: 2-[(5-chloro-2,4-dimethoxyphenyl)(2-hydroxyethyl)amino]ethan-1-ol

Database IDs

• MDL Number: MFCD18785483
• PubChem SID: 164329385
• PubChem CID: 52908310

CALCULATED PROPERTIES

• Acid pKa: 15.277946
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 0.98978716
• LogD (pH = 7.4): 0.98978776
• Log P: 0.9897878
• Molar Refractivity: 70.8024 cm^3
• Polarizability: 27.069042 Å^3
• Polar Surface Area: 62.16 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.439

Product Information

• Purity: 95%