1-(diphenylmethyl)azetidin-3-ol

• ChemBase ID: 15245
• Molecular Formular: C16H17NO
• Molecular Mass: 239.31228
• Monoisotopic Mass: 239.13101417
• SMILES: N1(CC(C1)O)C(c1ccccc1)c1ccccc1
• Canonical SMILES: OC1CN(C1)C(c1ccccc1)c1ccccc1
• InChI: InChI=1S/C16H17NO/c18-15-11-17(12-15)16(13-7-3-1-4-8-13)14-9-5-2-6-10-14/h1-10,15-16,18H,11-12H2
• InChIKey: MMAJXKGUZYDTHV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(diphenylmethyl)azetidin-3-ol
• IUPAC Traditional name: 1-(diphenylmethyl)azetidin-3-ol
• Synonyms: 1-Benzhydrylazetan-3-ol; 1-benzhydrylazetidin-3-ol; 1-(Diphenylmethyl)-3-hydroxyazetinide; 1-(Diphenylmethyl)-3-azetidinol; NSC 319045; 1-(Diphenylmethyl)-3-hydroxyazetidine; 1-(diphenylmethyl)azetidin-3-ol; 1-Benzhydrylazetidin-3-ol; 1-Benzydrylazetan-3-ol; 1-(Diphenylmethyl)azetidin-3-ol; 1-(Diphenylmethyl)-3-hydroxyazetidine 97%

Database IDs

• CAS Number: 18621-17-5; 1862-17-5
• MDL Number: MFCD00205109
• PubChem SID: 160978552
• PubChem CID: 330448

CALCULATED PROPERTIES

• Acid pKa: 14.790377
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.3773568
• LogD (pH = 7.4): 2.7484078
• Log P: 2.897023
• Molar Refractivity: 72.877 cm^3
• Polarizability: 28.743948 Å^3
• Polar Surface Area: 23.47 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Dichloromethane; Ether; Ethyl Acetate; Methanol
• Apperance: Off-White to Pale Yellow Solid
• Melting Point: 106-111°C; 107-110°C; 110-113°C
• Hydrophobicity(logP): 2.977

Safety Information

• Storage Condition: -20°C Freezer
• Storage Warning: IRRITANT; Irritant/Corrosive
• TSCA Listed: false

Product Information

• Purity: 95%; 97%; 98%

DETAILS

Toronto Research Chemicals - B195500

It is used to identify inhibitors of CYP 3A4.

REFERENCES

• Kulkarni., et al.: Pestic. Biochem. Physiol., 6, 183 (1976)
• Burke., et al.: Biochem. Pharmacol., 34, 3337 (1976)
• Ono., et al.: Xenobiotica, 26, 681 (1976)
• Berman., et al.: J. Med. Chem., 40, 827 (1976)