3-aminooxolan-2-one hydrobromide

• ChemBase ID: 89481
• Molecular Formular: C4H8BrNO2
• Molecular Mass: 182.01582
• Monoisotopic Mass: 180.9738405
• SMILES: O1CCC(C1=O)N.Br
• Canonical SMILES: O=C1OCCC1N.Br
• InChI: InChI=1S/C4H7NO2.BrH/c5-3-1-2-7-4(3)6;/h3H,1-2,5H2;1H
• InChIKey: MKLNTBLOABOJFZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-aminooxolan-2-one hydrobromide
• IUPAC Traditional name: @homoserine lactone hydrobromide; HSLs hydrobromide
• Synonyms: (±)-α-Amino-γ-butyrolactone hydrobromide; DL-Homoserine lactone hydrobromide; α-Amino-γ-butyrolactone hydrobromide; (±)-α-Amino-γ-butyrolactone hydrobromide; DL-Homoserinelactone hydrobromide; DL-alpha-Amino-gamma-butyrolactone hydrobromide; 3-aminodihydrofuran-2(3H)-one hydrobromide; 2-Amino-4-butyrolactone; DL-HOMOSERINE LACTONE HYDROBROMIDE; 3-aminooxolan-2-one hydrobromide; (±)-α-氨基-γ-丁内酯 氢溴酸盐; DL-高丝氨酸内酯 氢溴酸盐; α-氨基-γ-丁内酯 氢溴酸盐; (±)-α-氨基-γ-丁内酯 氢溴酸盐

Database IDs

• CAS Number: 6305-38-0
• EC Number: 228-614-6
• MDL Number: MFCD00012723
• Beilstein Number: 4530084
• PubChem SID: 24846042; 24890868; 162076361
• PubChem CID: 73508

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -2.7108617
• LogD (pH = 7.4): -1.1681297
• Log P: -0.9011904
• Molar Refractivity: 23.4142 cm^3
• Polarizability: 9.7096 Å^3
• Polar Surface Area: 52.32 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 215 - 220°C; 220-225 °C(lit.); 220-225°C; 221°C (dec)
• Hydrophobicity(logP): -1.532

Safety Information

• Storage Condition: 0°C, Desiccate
• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38
• Safety Statements: 26-36
• 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: ≥97.0% (AT); 95%; 99%
• Grade: purum
• Salt Data: HBr
• Empirical Formula (Hill Notation): C4H7NO2 · HBr

DETAILS

MP Biomedicals - 02157389

Hydrobromide

Sigma Aldrich - A44509

Packaging
25 g in poly bottle