1-(diphenylmethyl)azetidine-3-carboxylic acid

• ChemBase ID: 63234
• Molecular Formular: C17H17NO2
• Molecular Mass: 267.32238
• Monoisotopic Mass: 267.12592879
• SMILES: C(N1CC(C(=O)O)C1)(c1ccccc1)c1ccccc1
• Canonical SMILES: OC(=O)C1CN(C1)C(c1ccccc1)c1ccccc1
• InChI: InChI=1S/C17H17NO2/c19-17(20)15-11-18(12-15)16(13-7-3-1-4-8-13)14-9-5-2-6-10-14/h1-10,15-16H,11-12H2,(H,19,20)
• InChIKey: BRSCYENHLCPOAU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(diphenylmethyl)azetidine-3-carboxylic acid
• IUPAC Traditional name: 1-(diphenylmethyl)azetidine-3-carboxylic acid
• Synonyms: 1-Benzhydrylazetidine-3-carboxylic acid; 1-benzhydrylazetane-3-carboxylic acid; 1-(Diphenylmethyl)azetidine-3-carboxylic Acid; 1-Benzhydrylazetidine-3-carboxylic acid; 1-Benzhydrylazetane-3-carboxylic acid; 1-(Diphenylmethyl)azetidine-3-carboxylic acid 95+%

Database IDs

• CAS Number: 36476-87-6
• MDL Number: MFCD01566539
• PubChem SID: 162028973
• PubChem CID: 2735440

CALCULATED PROPERTIES

• H Donor: 1
• LogD (pH = 5.5): 0.469506
• LogD (pH = 7.4): 0.4544266
• Log P: 0.47024345
• Molar Refractivity: 77.7554 cm^3
• Polarizability: 30.43912 Å^3
• Polar Surface Area: 40.54 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true
• Acid pKa: 3.192248
• H Acceptors: 3

PROPERTIES

Physical Property

• Solubility: DMF; DMSO
• Apperance: Brown Crystalline Solid
• Melting Point: 182-190°C; 188-189°C

Safety Information

• Storage Warning: IRRITANT; Irritant
• TSCA Listed: false

Product Information

• Purity: >95%; 95%; 95+%; 98%

DETAILS

Toronto Research Chemicals - B194875

A useful intermediate in the synthesis of polypeptides.