4-amino-2-[(diethylamino)methyl]phenol dihydrochloride

• ChemBase ID: 137584
• Molecular Formular: C11H20Cl2N2O
• Molecular Mass: 267.1953
• Monoisotopic Mass: 266.09526863
• SMILES: CCN(CC)Cc1cc(ccc1O)N.Cl.Cl
• Canonical SMILES: CCN(Cc1cc(N)ccc1O)CC.Cl.Cl
• InChI: InChI=1S/C11H18N2O.2ClH/c1-3-13(4-2)8-9-7-10(12)5-6-11(9)14;;/h5-7,14H,3-4,8,12H2,1-2H3;2*1H
• InChIKey: PLISWDVQSUTGTR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-amino-2-[(diethylamino)methyl]phenol dihydrochloride
• IUPAC Traditional name: 4-amino-2-[(diethylamino)methyl]phenol dihydrochloride
• Synonyms: 4-Amino-α-diethylamino-o-cresol dihydrochloride; 4-氨基-α-二乙氨基-邻甲酚 二盐酸盐

Database IDs

• CAS Number: 6297-14-9
• EC Number: 228-568-7
• MDL Number: MFCD00012997
• PubChem SID: 162231846; 24848389
• PubChem CID: 2723878

CALCULATED PROPERTIES

• Acid pKa: 9.097644
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -2.0114398
• LogD (pH = 7.4): -0.81063116
• Log P: 0.6537077
• Molar Refractivity: 60.7792 cm^3
• Polarizability: 22.809269 Å^3
• Polar Surface Area: 49.49 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 215-218 °C (dec.)(lit.)

Safety Information

• European Hazard Symbols: Harmful (Xn)
• German water hazard class: 3
• Risk Statements: 22-37/38-41
• Safety Statements: 26-39

Product Information

• Purity: 97%
• Linear Formula: H2NC6H3(OH)CH2N(C2H5)2 · 2HCl

DETAILS

Sigma Aldrich - 142263

Packaging
5 g in glass bottle