azetidin-3-ol hydrochloride

• ChemBase ID: 13782
• Molecular Formular: C3H8ClNO
• Molecular Mass: 109.55472
• Monoisotopic Mass: 109.02944156
• SMILES: N1CC(C1)O.Cl
• Canonical SMILES: OC1CNC1.Cl
• InChI: InChI=1S/C3H7NO.ClH/c5-3-1-4-2-3;/h3-5H,1-2H2;1H
• InChIKey: UQUPQEUNHVVNKW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: azetidin-3-ol hydrochloride
• IUPAC Traditional name: azetidin-3-ol hydrochloride
• Synonyms: 3-Hydroxyazetidine Hydrochloride; Azetidin-3-ol Hydrochloride Salt; 3-Azetidinol hydrochloride; 3-Hydroxyazetidine hydrochloride; Azetidin-3-ol hydrochloride; 3-Hydroxyazetane hydrochloride; 3-Hydroxyazetidine hydrochloride 95%; 3-Hydroxyazetidine hydrochloride; azetidin-3-ol hydrochloride; 3-羟基氮环丁烷盐酸盐; 3-羟基氮杂环丁烷盐酸盐

Database IDs

• CAS Number: 18621-18-6
• MDL Number: MFCD02683887; MFCD03695446
• PubChem SID: 24885534; 160977089
• PubChem CID: 2759290

CALCULATED PROPERTIES

• Acid pKa: 14.811825
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): -4.0100617
• LogD (pH = 7.4): -2.5058627
• Log P: -0.99473834
• Molar Refractivity: 18.6869 cm^3
• Polarizability: 7.6825223 Å^3
• Polar Surface Area: 32.26 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: DMSO; Methanol; Water
• Apperance: White Solid
• Melting Point: 85-90 °C; 85-90°C; 85-90°C; 90-92°C; 91-93°C
• Hydrophobicity(logP): -0.701

Safety Information

• Storage Condition: -20°C Freezer
• Storage Warning: Harmful/Irritant/Hygroscopic; Hygroscopic; IRRITANT
• European Hazard Symbols: Irritant (Xi); Harmful (Xn)
• German water hazard class: 3
• Risk Statements: 22-37/38-41; 36/37/38
• Safety Statements: 26-36/37/39; 26-37
• TSCA Listed: false; 否
• GHS Pictograms: GHS05; GHS07
• GHS Signal Word: Danger
• GHS Hazard statements: H302-H315-H318-H335; H315-H319-H335
• GHS Precautionary statements: P261-P280-P305 + P351 + P338; P261-P305+P351+P338-P302+P352-P321-P405-P501A
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves

Product Information

• Purity: 95%; 97%; 98%
• Empirical Formula (Hill Notation): C3H7NO · HCl

DETAILS

Sigma Aldrich - 680079

Application
Building block used in a recent synthesis of a fluoroquinolone antibiotic.1
Packaging
1, 5 g in glass bottle

Toronto Research Chemicals - A813200

A useful intermediate in the synthesis of polypeptides.

REFERENCES

• Gobbini, M., et al.: J. Med. Chem., 51, 4601 (2008)