5-(2-aminobutyl)-2-methylphenol hydrochloride

• ChemBase ID: 138973
• Molecular Formular: C11H18ClNO
• Molecular Mass: 215.71972
• Monoisotopic Mass: 215.10769188
• SMILES: CCC(Cc1ccc(c(c1)O)C)N.Cl
• Canonical SMILES: CCC(Cc1ccc(c(c1)O)C)N.Cl
• InChI: InChI=1S/C11H17NO.ClH/c1-3-10(12)6-9-5-4-8(2)11(13)7-9;/h4-5,7,10,13H,3,6,12H2,1-2H3;1H
• InChIKey: SOQVPIWPZBXBGG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-(2-aminobutyl)-2-methylphenol hydrochloride
• IUPAC Traditional name: 5-(2-aminobutyl)-2-methylphenol hydrochloride
• Synonyms: α-Ethyl-3-hydroxy-4-methylphenethylamine; 4-Methyl-α-ethyl-m-tyramine; α-Ethyl-3-hydroxy-4-methylphenethylamine hydrochloride; 4-甲基-α-乙基-间酪胺; α-乙基-3-羟基-4-甲基苯乙胺 盐酸盐

Database IDs

• CAS Number: 29440-91-3
• EC Number: 249-627-3
• MDL Number: MFCD00013021
• PubChem SID: 162233224; 24849569
• PubChem CID: 2723919

CALCULATED PROPERTIES

• Acid pKa: 10.579454
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): -0.4827241
• LogD (pH = 7.4): 0.05366608
• Log P: 2.0853689
• Molar Refractivity: 55.2513 cm^3
• Polarizability: 21.528719 Å^3
• Polar Surface Area: 46.25 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 158-160 °C(lit.)

Safety Information

• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38
• Safety Statements: 26-36
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305 + P351 + P338
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves

Product Information

• Purity: 97%
• Linear Formula: CH3C6H3(OH)CH2CH(C2H5)NH2·HCl