O-(oxan-2-yl)hydroxylamine

• ChemBase ID: 67497
• Molecular Formular: C5H11NO2
• Molecular Mass: 117.14634
• Monoisotopic Mass: 117.0789786
• SMILES: NOC1CCCCO1
• Canonical SMILES: NOC1CCCCO1
• InChI: InChI=1S/C5H11NO2/c6-8-5-3-1-2-4-7-5/h5H,1-4,6H2
• InChIKey: NLXXVSKHVGDQAT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: O-(oxan-2-yl)hydroxylamine
• IUPAC Traditional name: O-(oxan-2-yl)hydroxylamine
• Synonyms: O-(Tetrahydropyran-2-yl)-hydroxylamine; O-(oxan-2-yl)hydroxylamine; O-(Tetrahydro-2H-pyran-2-yl)hydroxylamine; O-(Tetrahydro-2H-pyran-2-yl)hydroxylaMine; O-(四氢-2H-吡喃-2-基)羟基胺

Database IDs

• CAS Number: 6723-30-4
• MDL Number: MFCD01321374
• PubChem SID: 24871725; 162033232
• PubChem CID: 5142091

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.5154879
• LogD (pH = 7.4): 0.53774035
• Log P: 0.5380316
• Molar Refractivity: 30.3645 cm^3
• Polarizability: 12.143482 Å^3
• Polar Surface Area: 44.48 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 34-37 °C(lit.); 36 - 38°C
• Boiling Point: 81 °C/20 mmHg(lit.)
• Flash Point: 179.6 °F; 82 °C
• Hydrophobicity(logP): -0.244

Safety Information

• Storage Warning: IRRITANT
• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38
• Safety Statements: 26-36
• 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%; 95+%; 96%; 98%
• Empirical Formula (Hill Notation): C5H11NO2

DETAILS

Sigma Aldrich - 480894

Application
Used as an oximation reagent in the synthesis of a marine alkaloid which shows significant inhibitory activity against mycothiol S-conjugate amidase.1
Packaging
1 g in glass bottle