(3aS,8aR)-2-[(3aS,8aR)-3aH,8H,8aH-indeno[1,2-d][1,3]oxazol-2-ylmethyl]-3aH,8H,8aH-indeno[1,2-d][1,3]oxazole

• ChemBase ID: 145845
• Molecular Formular: C21H18N2O2
• Molecular Mass: 330.37982
• Monoisotopic Mass: 330.13682783
• SMILES: c1ccc2c(c1)C[C@@H]1[C@H]2N=C(O1)CC1=N[C@H]2c3ccccc3C[C@H]2O1
• Canonical SMILES: c1ccc2c(c1)[C@@H]1N=C(O[C@@H]1C2)CC1=N[C@@H]2[C@H](O1)Cc1c2cccc1
• InChI: InChI=1S/C21H18N2O2/c1-3-7-14-12(5-1)9-16-20(14)22-18(24-16)11-19-23-21-15-8-4-2-6-13(15)10-17(21)25-19/h1-8,16-17,20-21H,9-11H2/t16-,17-,20+,21+/m1/s1
• InChIKey: BDHSVQLSNIGJNC-JYWFKMLOSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3aS,8aR)-2-[(3aS,8aR)-3aH,8H,8aH-indeno[1,2-d][1,3]oxazol-2-ylmethyl]-3aH,8H,8aH-indeno[1,2-d][1,3]oxazole
• IUPAC Traditional name: (3aS,8aR)-2-[(3aS,8aR)-3aH,8H,8aH-indeno[1,2-d][1,3]oxazol-2-ylmethyl]-3aH,8H,8aH-indeno[1,2-d][1,3]oxazole
• Synonyms: (3aS,3′aS,8aR,8′aR)-2,2′-Methylenebis[3a,8a-dihydro-8H-indeno[1,2-d]oxazole]; [3aS-[2(3′aR*,8′aS*),3′aα,8′aα]]-(-)-2,2′-Methylenebis[3a,8a-dihydro-8H-indeno[1,2-d]oxazole]; [3aS-[2(3′aR*,8′aS*),3′aα,8′aα]]-(-)-2,2′-亚甲基双[3a,8a-二氢-8H-茚并[1,2-d]噁唑]

Database IDs

• CAS Number: 175166-49-1
• MDL Number: MFCD00799561
• PubChem SID: 24870382; 162240046
• PubChem CID: 11024010

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 3.7917087
• LogD (pH = 7.4): 3.7919512
• Log P: 3.7919543
• Molar Refractivity: 93.5586 cm^3
• Polarizability: 36.40554 Å^3
• Polar Surface Area: 43.18 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 215-219 °C(lit.)
• Optical Rotation: [α]22/D -355°, c = 3.7 in chloroform

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: 98%
• Empirical Formula (Hill Notation): C21H18N2O2

DETAILS

Sigma Aldrich - 467073

Packaging
500 mg in glass bottle