(3R)-3-aminooxolan-2-one hydrochloride

• ChemBase ID: 146323
• Molecular Formular: C4H8ClNO2
• Molecular Mass: 137.56482
• Monoisotopic Mass: 137.02435618
• SMILES: C1COC(=O)[C@@H]1N.Cl
• Canonical SMILES: O=C1OCC[C@H]1N.Cl
• InChI: InChI=1S/C4H7NO2.ClH/c5-3-1-2-7-4(3)6;/h3H,1-2,5H2;1H/t3-;/m1./s1
• InChIKey: XBKCXPRYTLOQKS-AENDTGMFSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3R)-3-aminooxolan-2-one hydrochloride
• IUPAC Traditional name: homoserine lactone hydrochloride
• Synonyms: D-Homoserine Lactone hydrochloride; (R)-(+)-α-Amino-γ-butyrolactone hydrochloride; (R)-(+)-α-氨基-γ-丁内酯 盐酸盐

Database IDs

• CAS Number: 104347-13-9
• MDL Number: MFCD00674071
• PubChem SID: 162240521; 24869979
• PubChem CID: 11954435

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: 220-224 °C(lit.)
• Optical Rotation: [α]23/D +28°, c = 1 in H2O

Safety Information

• 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: 95+%; 97%
• Empirical Formula (Hill Notation): C4H7NO2 · HCl

DETAILS

Sigma Aldrich - 462470

Packaging
1 g in glass bottle