azetidine hydrochloride

• ChemBase ID: 32944
• Molecular Formular: C3H8ClN
• Molecular Mass: 93.55532
• Monoisotopic Mass: 93.03452694
• SMILES: C1CNC1.Cl
• Canonical SMILES: C1CCN1.Cl
• InChI: InChI=1S/C3H7N.ClH/c1-2-4-3-1;/h4H,1-3H2;1H
• InChIKey: HGQULGDOROIPJN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: azetidine hydrochloride
• IUPAC Traditional name: azetidine hydrochloride
• Synonyms: Trimethyleneimine hydrochloride; Azetidine hydrochloride; Tetrahydro-azete Hydrochloride; Trimethylenimine Hydrochloride; Trimethylene imine hydrochloride; 1,3-Propylenimine hydrochloride; Azacyclobutane hydrochloride; Azetidine hydrochloride; 三甲烯亚胺 盐酸盐; 氮杂环丁烷 盐酸盐

Database IDs

• CAS Number: 36520-39-5
• MDL Number: MFCD00191762
• PubChem SID: 24865934; 160996251
• PubChem CID: 12308726

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): -3.5424125
• LogD (pH = 7.4): -3.3048239
• Log P: -0.3044437
• Molar Refractivity: 17.5898 cm^3
• Polarizability: 7.059403 Å^3
• Polar Surface Area: 12.03 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: >300 °C(lit.); >300°C; 300°C
• Flash Point: 152 °C; 152°C; 305.6 °F
• Hydrophobicity(logP): 0.0

Safety Information

• Storage Warning: IRRITANT, HYGROSCOPIC; Irritant/Hygroscopic
• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38
• Safety Statements: 26
• TSCA Listed: false
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305 + P351 + P338
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves

Product Information

• Purity: 95%; 97%; 98%
• Empirical Formula (Hill Notation): C3H7N · HCl

DETAILS

Sigma Aldrich - 414336

Application
Basic building block for synthesizing azetidines.1,2
Packaging
1, 5 g in glass bottle

Toronto Research Chemicals - A813000

A four-membered ring nitrogen-containing heterocycle. Useful building block in the synthesis of polypeptides and other nitrogen containing compounds with potential biological properties.

REFERENCES

• Kondo, T., et al.: Bioorg. Med. Chem., 15, 2631 (2007)
• Tsai., F.H., et al.: Biopolymers, 30, 1039 (2007)