(2S,4R,5S,6S)-6-(thiophen-2-yl)-2-[(2S,3S)-3-(thiophen-2-yl)aziridin-2-yl]-3-oxa-1-azabicyclo[3.1.0]hexan-4-ol

• ChemBase ID: 141038
• Molecular Formular: C14H14N2O2S2
• Molecular Mass: 306.40316
• Monoisotopic Mass: 306.0496697
• SMILES: c1cc(sc1)[C@@H]1[C@H](N1)[C@H]1N2[C@@H]([C@@H]2[C@@H](O1)O)c1cccs1
• Canonical SMILES: O[C@@H]1O[C@H](N2[C@@H]1[C@H]2c1cccs1)[C@H]1N[C@@H]1c1cccs1
• InChI: InChI=1S/C14H14N2O2S2/c17-14-12-11(8-4-2-6-20-8)16(12)13(18-14)10-9(15-10)7-3-1-5-19-7/h1-6,9-15,17H/t9-,10+,11-,12+,13+,14-,16?/m1/s1
• InChIKey: RYUJUWWXTHBUSR-JHLSSSLQSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S,4R,5S,6S)-6-(thiophen-2-yl)-2-[(2S,3S)-3-(thiophen-2-yl)aziridin-2-yl]-3-oxa-1-azabicyclo[3.1.0]hexan-4-ol
• IUPAC Traditional name: (2S,4R,5S,6S)-6-(thiophen-2-yl)-2-[(2S,3S)-3-(thiophen-2-yl)aziridin-2-yl]-3-oxa-1-azabicyclo[3.1.0]hexan-4-ol
• Synonyms: 6-(2-Thienyl)-2-[3-(2-thienyl)-2-aziridinyl]-3-oxa-1-azabicyclo[3.1.0]hexan-4-ol; 3-(2-Thienyl)aziridine-2-carboxaldehyde dimer; 6-(2-噻吩基)-2-[3-(2-噻吩基)-2-氮丙啶基]-3-氧杂-1-氮杂双环[3.1.0]己-4-醇; 3-(2-噻吩基)氮杂环丙烷-2-甲醛二聚体

Database IDs

• CAS Number: 919101-27-2
• MDL Number: MFCD16878986
• PubChem SID: 162235274
• PubChem CID: 60146092

CALCULATED PROPERTIES

• Acid pKa: 11.72723
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 2.628331
• LogD (pH = 7.4): 2.7380319
• Log P: 2.7396472
• Molar Refractivity: 75.3023 cm^3
• Polarizability: 30.498167 Å^3
• Polar Surface Area: 54.41 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 148-152 °C (D)

Safety Information

• European Hazard Symbols: Flammable (F); Toxic (T)
• UN Number: 2926
• German water hazard class: 3
• Hazard Class: 4.1
• Packing Group: 3
• Risk Statements: 11-25-37/38-41-42/43
• Safety Statements: 22-26-36/37/39-45
• GHS Pictograms: GHS02; GHS05; GHS06; GHS08
• GHS Signal Word: Danger
• GHS Hazard statements: H228-H300-H315-H318-H334-H335
• GHS Precautionary statements: P210-P261-P264-P280-P301 + P310-P305 + P351 + P338
• Personal Protective Equipment: Eyeshields, Faceshields, full-face particle respirator type N100 (US), Gloves, respirator cartridge type N100 (US), type P1 (EN143) respirator filter, type P3 (EN 143) respirator cartridges
• RID/ADR: UN 2926 4.1/PG 3

Product Information

• Purity: 95%
• Empirical Formula (Hill Notation): C14H14N2O2S2

DETAILS

Sigma Aldrich - 695521

Packaging
1 g in glass bottle
250 mg in glass bottle