2-methyl-2-(morpholin-4-yl)propan-1-ol

• ChemBase ID: 71660
• Molecular Formular: C8H17NO2
• Molecular Mass: 159.22608
• Monoisotopic Mass: 159.12592879
• SMILES: N1(C(CO)(C)C)CCOCC1
• Canonical SMILES: OCC(N1CCOCC1)(C)C
• InChI: InChI=1S/C8H17NO2/c1-8(2,7-10)9-3-5-11-6-4-9/h10H,3-7H2,1-2H3
• InChIKey: FCCWRGFCAKZCBF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-methyl-2-(morpholin-4-yl)propan-1-ol
• IUPAC Traditional name: 2-methyl-2-(morpholin-4-yl)propan-1-ol
• Synonyms: 2-Methyl-2-morpholin-4-ylpropan-1-ol; 2-methyl-2-(4-morpholinyl)-1-propanol

Database IDs

• CAS Number: 858197-58-7
• MDL Number: MFCD11053919
• PubChem SID: 162037119
• PubChem CID: 28064753

CALCULATED PROPERTIES

• Acid pKa: 14.787404
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -2.2806368
• LogD (pH = 7.4): -0.55409914
• Log P: -0.021281306
• Molar Refractivity: 44.4119 cm^3
• Polarizability: 17.57783 Å^3
• Polar Surface Area: 32.7 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT