morpholin-3-ylmethanol

• ChemBase ID: 170864
• Molecular Formular: C5H11NO2
• Molecular Mass: 117.14634
• Monoisotopic Mass: 117.0789786
• SMILES: C1OCC(NC1)CO
• Canonical SMILES: OCC1COCCN1
• InChI: InChI=1S/C5H11NO2/c7-3-5-4-8-2-1-6-5/h5-7H,1-4H2
• InChIKey: UCDFBOLUCCNTDQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: morpholin-3-ylmethanol; (morpholin-3-yl)methanol
• IUPAC Traditional name: morpholin-3-ylmethanol
• Synonyms: 3-morpholinylmethanol; (3R)-3-Morpholinemethanol; ((3R)-Morpholin-3-yl)methanol; (3R)-Hydroxymethylmorpholine; 3-HYDROXYMETHYLMORPHOLINE

Database IDs

• CAS Number: 211053-49-5; 106910-83-2
• MDL Number: MFCD04038650
• PubChem SID: 164226774
• PubChem CID: 5058360

CALCULATED PROPERTIES

• Acid pKa: 15.046062
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -3.4420893
• LogD (pH = 7.4): -1.7112976
• Log P: -1.0417138
• Molar Refractivity: 29.7304 cm^3
• Polarizability: 12.073888 Å^3
• Polar Surface Area: 41.49 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Chloroform
• Apperance: White to Off-White Solid
• Melting Point: 78-81°C

Safety Information

• Storage Condition: -20°C Freezer

Product Information

• Purity: 98%

DETAILS

Toronto Research Chemicals - H947975

A chiral morpholine drivative.

REFERENCES

• Howe, R., et al.: J. Med. Chem., 19, 1976 (1074)
• Blackburn, T.P., et al.: Eur. J. Pharmacol., 52, 367 (1074)