(4-benzylmorpholin-2-yl)methanol

• ChemBase ID: 80600
• Molecular Formular: C12H17NO2
• Molecular Mass: 207.26888
• Monoisotopic Mass: 207.12592879
• SMILES: N1(CC(CO)OCC1)Cc1ccccc1
• Canonical SMILES: OCC1OCCN(C1)Cc1ccccc1
• InChI: InChI=1S/C12H17NO2/c14-10-12-9-13(6-7-15-12)8-11-4-2-1-3-5-11/h1-5,12,14H,6-10H2
• InChIKey: WQNIKIMRIXHNFF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (4-benzylmorpholin-2-yl)methanol
• IUPAC Traditional name: (4-benzylmorpholin-2-yl)methanol
• Synonyms: (4-Benzylmorpholin-2-yl)methanol; 4-Benzyl-2-(hydroxymethyl)morpholine; (4-benzyl-1,4-oxazinan-2-yl)methanol; (4-benzylmorpholin-2-yl)methanol; 4-(Phenylmethyl)-2-morpholinemethanol; 4-Benzyl-2-(hydroxymethyl)morpholine; 4-Benzyl-2-morpholinemethanol; 2-Hydroxymethyl-4-benzylmorpholine

Database IDs

• CAS Number: 40987-24-4
• MDL Number: MFCD02682009
• PubChem SID: 162067720
• PubChem CID: 2776358

CALCULATED PROPERTIES

• Acid pKa: 14.636313
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.4964901
• LogD (pH = 7.4): 0.90386504
• Log P: 1.0658072
• Molar Refractivity: 59.6377 cm^3
• Polarizability: 23.483107 Å^3
• Polar Surface Area: 32.7 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Dichloromethane; Ether; Ethyl Acetate
• Apperance: Green Oil
• Boiling Point: 114-116°C/0.05mm
• Hydrophobicity(logP): 1.201

Safety Information

• Storage Warning: Irritant

Product Information

• Purity: 95%; 95+%; 98%

DETAILS

Toronto Research Chemicals - H946450

Intermediate in the preparation of various antidepressants and protein kinase inhibitors.

REFERENCES

• Kojima, T., et al.: Chem. Pharm. Bull., 33, 3766 (1985)
• Jinbo, Y., et al.: J. Med. Chem., 37, 2791 (1985)