2,6-dichloro-4-[(dimethylamino)methyl]phenol hydrochloride

• ChemBase ID: 78859
• Molecular Formular: C9H12Cl3NO
• Molecular Mass: 256.55668
• Monoisotopic Mass: 254.99844705
• SMILES: Clc1c(c(cc(c1)CN(C)C)Cl)O.Cl
• Canonical SMILES: CN(Cc1cc(Cl)c(c(c1)Cl)O)C.Cl
• InChI: InChI=1S/C9H11Cl2NO.ClH/c1-12(2)5-6-3-7(10)9(13)8(11)4-6;/h3-4,13H,5H2,1-2H3;1H
• InChIKey: RINBBBVSUOHQSH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,6-dichloro-4-[(dimethylamino)methyl]phenol hydrochloride
• IUPAC Traditional name: 2,6-dichloro-4-[(dimethylamino)methyl]phenol hydrochloride
• Synonyms: 2,6-dichloro-4-[(dimethylamino)methyl]phenol hydrochloride

Database IDs

• MDL Number: MFCD00208436
• PubChem SID: 162043622
• PubChem CID: 2774364

CALCULATED PROPERTIES

• Acid pKa: 6.03372
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 0.9277765
• LogD (pH = 7.4): 1.5305604
• Log P: 1.5143667
• Molar Refractivity: 56.1912 cm^3
• Polarizability: 21.782015 Å^3
• Polar Surface Area: 23.47 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true