tert-butyl 3-hydroxyazetidine-1-carboxylate

• ChemBase ID: 22290
• Molecular Formular: C8H15NO3
• Molecular Mass: 173.2096
• Monoisotopic Mass: 173.10519335
• SMILES: N1(CC(C1)O)C(=O)OC(C)(C)C
• Canonical SMILES: OC1CN(C1)C(=O)OC(C)(C)C
• InChI: InChI=1S/C8H15NO3/c1-8(2,3)12-7(11)9-4-6(10)5-9/h6,10H,4-5H2,1-3H3
• InChIKey: XRRXRQJQQKMFBC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: tert-butyl 3-hydroxyazetidine-1-carboxylate
• IUPAC Traditional name: tert-butyl 3-hydroxyazetidine-1-carboxylate
• Synonyms: N-Boc-3-Hydroxyazetidine; 1-BOC-3-Azetidinol; tert-Butyl 3-hydroxyazetidine-1-carboxylate; 3-Hydroxyazetidine, N-BOC protected 97%; 1-Boc-3-hydroxyazetidine; 1-Boc-3-azetidinol; tert-butyl 3-hydroxyazetidine-1-carboxylate; 3-Hydroxy-azetidine-1-carboxylic acid tert-butyl ester; 1-(叔丁氧羰基)-3-羟基吖丁啶; N-Boc-3-羟基氮杂环丁烷; 1-Boc-3-羟基吖丁啶

Database IDs

• CAS Number: 141699-55-0
• MDL Number: MFCD04115305
• PubChem SID: 160985597
• PubChem CID: 2756801

CALCULATED PROPERTIES

• Acid pKa: 14.7471895
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 0.2884547
• LogD (pH = 7.4): 0.28845468
• Log P: 0.2884547
• Molar Refractivity: 43.682 cm^3
• Polarizability: 17.315302 Å^3
• Polar Surface Area: 49.77 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 36-43 °C; 36-47°C; 40-47°C; 42 - 44°C; 42-44°C
• Flash Point: >110 °C; >110°C; >230 °F
• Hydrophobicity(logP): 1.314

Safety Information

• Storage Warning: Harmful/Irritant/Corrosive/Moisture Sensitive/Store under Argon/Keep Cold; IRRITANT
• European Hazard Symbols: Irritant (Xi); Harmful (Xn)
• German water hazard class: 3
• Risk Statements: 22-36/37/38-41; 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
• Storage Temperature: 2-8°C

Product Information

• Purity: 95%; 97%; 98%
• Empirical Formula (Hill Notation): C8H15NO3

DETAILS

Sigma Aldrich - 694347

Packaging
1, 5 g in glass bottle