(1R,4S)-2-azabicyclo[2.2.1]hept-5-en-3-one

• ChemBase ID: 150800
• Molecular Formular: C6H7NO
• Molecular Mass: 109.12588
• Monoisotopic Mass: 109.05276385
• SMILES: C1[C@H]2C=C[C@@H]1NC2=O
• Canonical SMILES: C1[C@H]2C=C[C@@H]1NC2=O
• InChI: InChI=1S/C6H7NO/c8-6-4-1-2-5(3-4)7-6/h1-2,4-5H,3H2,(H,7,8)/t4-,5+/m1/s1
• InChIKey: DDUFYKNOXPZZIW-UHNVWZDZSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1R,4S)-2-azabicyclo[2.2.1]hept-5-en-3-one
• IUPAC Traditional name: (1R,4S)-2-azabicyclo[2.2.1]hept-5-en-3-one
• Synonyms: (1R)-(-)-2-Azabicyclo[2.2.1]hept-5-en-3-one; (1R)-(-)-2-氮杂双环[2.2.1]庚-5-烯-3-酮

Database IDs

• CAS Number: 79200-56-9
• EC Number: 418-530-1
• MDL Number: MFCD00211274
• PubChem SID: 162244960; 24867649
• PubChem CID: 2725037

CALCULATED PROPERTIES

• Acid pKa: 14.183221
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): -0.21183439
• LogD (pH = 7.4): -0.21183443
• Log P: -0.21183437
• Molar Refractivity: 30.3346 cm^3
• Polarizability: 11.299311 Å^3
• Polar Surface Area: 29.1 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 94-97 °C(lit.)
• Optical Rotation: [α]20/D -565°, c = 1 in chloroform

Safety Information

• European Hazard Symbols: Harmful (Xn)
• German water hazard class: 1
• Risk Statements: 22-41-43
• Safety Statements: 24-26-37/39
• GHS Pictograms: GHS05; GHS07
• GHS Signal Word: Danger
• GHS Hazard statements: H302-H317-H318
• GHS Precautionary statements: P280-P305 + P351 + P338
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Faceshields, Gloves

Product Information

• Purity: ≥98%
• Optical Purity: ee: 99% (HPLC)
• Empirical Formula (Hill Notation): C6H7NO

DETAILS

Sigma Aldrich - 441279

Packaging
1, 5 g in glass bottle