1-amino-3-(2,6-dimethylphenoxy)propan-2-ol hydrate hydrochloride

• ChemBase ID: 14632
• Molecular Formular: C11H20ClNO3
• Molecular Mass: 249.7344
• Monoisotopic Mass: 249.11317119
• SMILES: c1(c(cccc1C)C)OCC(CN)O.Cl.O
• Canonical SMILES: NCC(COc1c(C)cccc1C)O.O.Cl
• InChI: InChI=1S/C11H17NO2.ClH.H2O/c1-8-4-3-5-9(2)11(8)14-7-10(13)6-12;;/h3-5,10,13H,6-7,12H2,1-2H3;1H;1H2
• InChIKey: BIWCNLKGPBGESE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-amino-3-(2,6-dimethylphenoxy)propan-2-ol hydrate hydrochloride
• IUPAC Traditional name: 1-amino-3-(2,6-dimethylphenoxy)propan-2-ol hydrate hydrochloride
• Synonyms: 1-Amino-3-(2,6-dimethyl-phenoxy)-propan-2-ol hydrochloride hydrate

Database IDs

• MDL Number: MFCD06799732
• PubChem SID: 160977939
• PubChem CID: 6603143

CALCULATED PROPERTIES

• Acid pKa: 14.095911
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -1.5523622
• LogD (pH = 7.4): -0.47777164
• Log P: 1.4150985
• Molar Refractivity: 56.5159 cm^3
• Polarizability: 22.20473 Å^3
• Polar Surface Area: 55.48 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false