4-amino-5-methyl-2-(propan-2-yl)phenol hydrochloride

• ChemBase ID: 19036
• Molecular Formular: C10H16ClNO
• Molecular Mass: 201.69314
• Monoisotopic Mass: 201.09204182
• SMILES: c1(cc(c(cc1O)C)N)C(C)C.Cl
• Canonical SMILES: CC(c1cc(N)c(cc1O)C)C.Cl
• InChI: InChI=1S/C10H15NO.ClH/c1-6(2)8-5-9(11)7(3)4-10(8)12;/h4-6,12H,11H2,1-3H3;1H
• InChIKey: BBJYJPIOFSRDGI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-amino-5-methyl-2-(propan-2-yl)phenol hydrochloride
• IUPAC Traditional name: 4-amino-2-isopropyl-5-methylphenol hydrochloride
• Synonyms: 4-amino-5-methyl-2-(propan-2-yl)phenol hydrochloride; 4-Amino-2-isopropyl-5-methyl-phenol hydrochloride

Database IDs

• MDL Number: MFCD00035504
• PubChem SID: 160982343
• PubChem CID: 80603

CALCULATED PROPERTIES

• Acid pKa: 10.969388
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 2.2908185
• LogD (pH = 7.4): 2.5933745
• Log P: 2.599185
• Molar Refractivity: 51.9713 cm^3
• Polarizability: 19.286919 Å^3
• Polar Surface Area: 46.25 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 254 - 256°C
• Hydrophobicity(logP): 1.924

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%