bis((2S,3R)-3-(2-methylpropyl)aziridine-2-carbaldehyde)

• ChemBase ID: 136240
• Molecular Formular: C14H26N2O2
• Molecular Mass: 254.36844
• Monoisotopic Mass: 254.19942808
• SMILES: CC(C)C[C@@H]1[C@H](N1)C=O.CC(C)C[C@@H]1[C@H](N1)C=O
• Canonical SMILES: O=C[C@H]1N[C@@H]1CC(C)C.O=C[C@H]1N[C@@H]1CC(C)C
• InChI: InChI=1S/2C7H13NO/c2*1-5(2)3-6-7(4-9)8-6/h2*4-8H,3H2,1-2H3/t2*6-,7-/m11/s1
• InChIKey: XHNOHJNULVCNET-TYYTWWOLSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: bis((2S,3R)-3-(2-methylpropyl)aziridine-2-carbaldehyde)
• IUPAC Traditional name: bis((2S,3R)-3-(2-methylpropyl)aziridine-2-carbaldehyde)
• Synonyms: 6-Isobutyl-2-(3-isobutylaziridin-2-yl)-3-oxa-1-azabicyclo[3.1.0]hexan-4-ol; 3-Isobutylaziridine-2-carboxaldehyde dimer; 6-异丁基-2-(3-异丁基氮丙啶-2-基)-3-氧杂-1-氮杂双环[3.1.0]己-4-醇; 3-异丁基氮杂环丙烷-2-甲醛二聚体

Database IDs

• PubChem SID: 162230511
• PubChem CID: 71309685

CALCULATED PROPERTIES

• Acid pKa: 16.063614
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 0.4273018
• LogD (pH = 7.4): 0.82908505
• Log P: 0.8376051
• Molar Refractivity: 35.7213 cm^3
• Polarizability: 14.49175 Å^3
• Polar Surface Area: 39.01 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 170-176 °C

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
• Storage Temperature: 2-8°C

Product Information

• Purity: 95%
• Linear Formula: (C7H13NO)2

DETAILS

Sigma Aldrich - 707686

Packaging
100 mg in glass bottle