4-[2-(dimethylamino)ethyl]phenol hydrochloride

• ChemBase ID: 92968
• Molecular Formular: C10H16ClNO
• Molecular Mass: 201.69314
• Monoisotopic Mass: 201.09204182
• SMILES: N(CCc1ccc(cc1)O)(C)C.Cl
• Canonical SMILES: CN(CCc1ccc(cc1)O)C.Cl
• InChI: InChI=1S/C10H15NO.ClH/c1-11(2)8-7-9-3-5-10(12)6-4-9;/h3-6,12H,7-8H2,1-2H3;1H
• InChIKey: KIZRJFIRFPIRFS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[2-(dimethylamino)ethyl]phenol hydrochloride
• IUPAC Traditional name: hordenine hydrochloride
• Synonyms: 2-(4-Hydroxyphenyl)-N,N'-dimethylethylamine hydrochloride 97%; 4-(2-(Dimethylamino)ethyl)phenol hydrochloride

Database IDs

• CAS Number: 6027-23-2
• MDL Number: MFCD00040807
• PubChem SID: 162079666
• PubChem CID: 165396

CALCULATED PROPERTIES

• Acid pKa: 10.308364
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -1.4050452
• LogD (pH = 7.4): 0.058829598
• Log P: 1.6291746
• Molar Refractivity: 51.3366 cm^3
• Polarizability: 19.761398 Å^3
• Polar Surface Area: 23.47 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 178-180°C

Safety Information

• Storage Warning: Irritant

Product Information

• Purity: 95+%; 97%