5-[2-(aminomethyl)-3-hydroxypropyl]-2-methoxyphenol hydrochloride

• ChemBase ID: 279127
• Molecular Formular: C11H18ClNO3
• Molecular Mass: 247.71852
• Monoisotopic Mass: 247.09752112
• SMILES: c1(c(ccc(c1)CC(CN)CO)OC)O.Cl
• Canonical SMILES: NCC(Cc1ccc(c(c1)O)OC)CO.Cl
• InChI: InChI=1S/C11H17NO3.ClH/c1-15-11-3-2-8(5-10(11)14)4-9(6-12)7-13;/h2-3,5,9,13-14H,4,6-7,12H2,1H3;1H
• InChIKey: KICZTEGWXFTGGJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-[2-(aminomethyl)-3-hydroxypropyl]-2-methoxyphenol hydrochloride
• IUPAC Traditional name: 5-[2-(aminomethyl)-3-hydroxypropyl]-2-methoxyphenol hydrochloride
• Synonyms: 5-[2-(aminomethyl)-3-hydroxypropyl]-2-methoxyphenol hydrochloride

Database IDs

• MDL Number: MFCD20233602
• PubChem SID: 164335037
• PubChem CID: 54595153

CALCULATED PROPERTIES

• Acid pKa: 10.198406
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): -2.6616817
• LogD (pH = 7.4): -1.862824
• Log P: -0.09092361
• Molar Refractivity: 58.633 cm^3
• Polarizability: 22.888023 Å^3
• Polar Surface Area: 75.71 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 143 - 145°C
• Hydrophobicity(logP): 0.042

Product Information

• Purity: 95%