2-(5-amino-2-methoxyphenoxy)ethan-1-ol

• ChemBase ID: 258871
• Molecular Formular: C9H13NO3
• Molecular Mass: 183.20442
• Monoisotopic Mass: 183.08954328
• SMILES: c1(cc(N)ccc1OC)OCCO
• Canonical SMILES: COc1ccc(cc1OCCO)N
• InChI: InChI=1S/C9H13NO3/c1-12-8-3-2-7(10)6-9(8)13-5-4-11/h2-3,6,11H,4-5,10H2,1H3
• InChIKey: UDMFSWVKMKAPIK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(5-amino-2-methoxyphenoxy)ethan-1-ol
• IUPAC Traditional name: 2-(5-amino-2-methoxyphenoxy)ethanol
• Synonyms: 2-(5-amino-2-methoxyphenoxy)ethan-1-ol

Database IDs

• MDL Number: MFCD11147840
• PubChem SID: 164314781
• PubChem CID: 28492228

CALCULATED PROPERTIES

• Acid pKa: 15.10199
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 0.08446979
• LogD (pH = 7.4): 0.1381457
• Log P: 0.13887532
• Molar Refractivity: 49.9771 cm^3
• Polarizability: 18.983826 Å^3
• Polar Surface Area: 64.71 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 99 - 101°C
• Hydrophobicity(logP): -0.189

Product Information

• Purity: 95%