2,5-dimethyl-4-(morpholin-4-ylmethyl)phenol hydrate hydrochloride

• ChemBase ID: 148764
• Molecular Formular: C13H22ClNO3
• Molecular Mass: 275.77168
• Monoisotopic Mass: 275.12882125
• SMILES: Cc1cc(c(cc1O)C)CN1CCOCC1.O.Cl
• Canonical SMILES: Cc1cc(O)c(cc1CN1CCOCC1)C.O.Cl
• InChI: InChI=1S/C13H19NO2.ClH.H2O/c1-10-8-13(15)11(2)7-12(10)9-14-3-5-16-6-4-14;;/h7-8,15H,3-6,9H2,1-2H3;1H;1H2
• InChIKey: YDWYMYGHRUUHBI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,5-dimethyl-4-(morpholin-4-ylmethyl)phenol hydrate hydrochloride
• IUPAC Traditional name: 2,5-dimethyl-4-(morpholin-4-ylmethyl)phenol hydrate hydrochloride
• Synonyms: 2,5-Dimethyl-4-(morpholinomethyl)phenol hydrochloride monohydrate; 2,5-二甲基-4-(吗啉甲基)苯酚 盐酸盐 一水合物

Database IDs

• CAS Number: 33625-43-3
• EC Number: 251-600-6
• MDL Number: MFCD00150097
• PubChem SID: 24851237; 162242939
• PubChem CID: 2724012

CALCULATED PROPERTIES

• Acid pKa: 9.948038
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.9209928
• LogD (pH = 7.4): 2.2758603
• Log P: 2.4194195
• Molar Refractivity: 65.7385 cm^3
• Polarizability: 25.155005 Å^3
• Polar Surface Area: 32.7 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 188-192 °C(lit.)

Safety Information

• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38
• Safety Statements: 26-37/39

Product Information

• Grade: technical grade
• Empirical Formula (Hill Notation): C13H19NO2 · HCl · H2O

DETAILS

Sigma Aldrich - 186716

Application
Precursor to "Ozalid"dyes.
Packaging
25 g in glass bottle