azetidine-3-carboxylic acid

• ChemBase ID: 44649
• Molecular Formular: C4H7NO2
• Molecular Mass: 101.10388
• Monoisotopic Mass: 101.04767847
• SMILES: C(=O)(C1CNC1)O
• Canonical SMILES: OC(=O)C1CNC1
• InChI: InChI=1S/C4H7NO2/c6-4(7)3-1-5-2-3/h3,5H,1-2H2,(H,6,7)
• InChIKey: GFZWHAAOIVMHOI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: azetidine-3-carboxylic acid
• IUPAC Traditional name: 3-azetidinecarboxylic acid
• Synonyms: 3-Azetanecarboxylic acid; 3-Azetidinecarboxylic acid; 3-Azetidinecarboxylic Acid; Azetane-3-carboxylic acid; 3-Carboxyazetidine; Azetidine-3-carboxylic acid 96%; azetidine-3-carboxylic acid; Azetidine-3-carboxylic acid; 3-吖丁啶羧酸; 吖丁啶-3-羧酸

Database IDs

• CAS Number: 36476-78-5
• MDL Number: MFCD00191763
• PubChem SID: 162049412; 24864361
• PubChem CID: 93192

CALCULATED PROPERTIES

• Acid pKa: 3.0906904
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -3.1699233
• LogD (pH = 7.4): -3.1689212
• Log P: -3.168715
• Molar Refractivity: 23.5653 cm^3
• Polarizability: 9.473591 Å^3
• Polar Surface Area: 49.33 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Water
• Apperance: White Solid
• Melting Point: 286 - 288 °C; 286 - 288°C; 286 °C (dec.)(lit.); 286°C dec.; 286-288°C
• Partition Coefficient: -1.003
• Hydrophobicity(logP): -2.664

Safety Information

• Storage Condition: -20°C Freezer; Store under N2
• Storage Warning: IRRITANT; Irritant
• RTECS: CM4310600
• German water hazard class: 3
• TSCA Listed: false; 否
• GHS Pictograms: GHS07
• GHS Hazard statements: H312
• GHS Precautionary statements: P280-P302+P352-P322-P312-P363-P501A

Product Information

• Purity: >95%; 95%; 95+%; 98%; 98+%
• Empirical Formula (Hill Notation): C4H7NO2

DETAILS

Sigma Aldrich - 391131

Packaging
250 mg in glass bottle
Application
Azetidine and its derivatives are valuable compounds in pharmaceutical1 and agrochemical2 research.

Toronto Research Chemicals - A812520

A useful intermediate in the synthesis of polypeptides.