(2S)-oxolane-2-carboxamide

• ChemBase ID: 152935
• Molecular Formular: C5H9NO2
• Molecular Mass: 115.13046
• Monoisotopic Mass: 115.06332853
• SMILES: C1C[C@H](OC1)C(=O)N
• Canonical SMILES: NC(=O)[C@@H]1CCCO1
• InChI: InChI=1S/C5H9NO2/c6-5(7)4-2-1-3-8-4/h4H,1-3H2,(H2,6,7)/t4-/m0/s1
• InChIKey: GXHAENUAJYZNOA-BYPYZUCNSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-oxolane-2-carboxamide
• IUPAC Traditional name: (2S)-oxolane-2-carboxamide
• Synonyms: (S)-(-)-Tetrahydrofuran-2-carboxamide; (S)-(-)-四氢呋喃-2-甲酰胺

Database IDs

• CAS Number: 498573-81-2
• MDL Number: MFCD04039924
• PubChem SID: 162247077; 24880673
• PubChem CID: 11366972

CALCULATED PROPERTIES

• Acid pKa: 15.747025
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -0.5866561
• LogD (pH = 7.4): -0.5866561
• Log P: -0.5866561
• Molar Refractivity: 28.2056 cm^3
• Polarizability: 11.166473 Å^3
• Polar Surface Area: 52.32 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 82-86 °C(lit.)
• Optical Rotation: [α]20/D -75°, c = 1 in H2O

Safety Information

• German water hazard class: 3
• Personal Protective Equipment: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter

Product Information

• Purity: 97%
• Empirical Formula (Hill Notation): C5H9NO2

DETAILS

Sigma Aldrich - 573310

Packaging
1 g in glass bottle