(1R,7S)-4-{4-[(4-aminophenyl)methyl]phenyl}-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione

• ChemBase ID: 137692
• Molecular Formular: C22H20N2O2
• Molecular Mass: 344.4064
• Monoisotopic Mass: 344.15247789
• SMILES: c1cc(ccc1Cc1ccc(cc1)N1C(=O)C2[C@@H]3C[C@H](C2C1=O)C=C3)N
• Canonical SMILES: O=C1C2[C@@H]3C=C[C@H](C2C(=O)N1c1ccc(cc1)Cc1ccc(cc1)N)C3
• InChI: InChI=1S/C22H20N2O2/c23-17-7-1-13(2-8-17)11-14-3-9-18(10-4-14)24-21(25)19-15-5-6-16(12-15)20(19)22(24)26/h1-10,15-16,19-20H,11-12,23H2/t15-,16+,19?,20?
• InChIKey: SXKBQLZMICXHNV-BANKROOTSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1R,7S)-4-{4-[(4-aminophenyl)methyl]phenyl}-4-azatricyclo[5.2.1.0^2,^6]dec-8-ene-3,5-dione
• IUPAC Traditional name: (1R,7S)-4-{4-[(4-aminophenyl)methyl]phenyl}-4-azatricyclo[5.2.1.0^2,^6]dec-8-ene-3,5-dione
• Synonyms: N-[4-(4-Aminobenzyl)phenyl]-5-norbornene-2,3-dicarboximide; N-[4-(4-氨基苄基)苯基]-5-降冰片烯-2,3-二甲酰亚胺

Database IDs

• CAS Number: 76079-45-3
• MDL Number: MFCD00167752
• PubChem SID: 24861516; 162231954
• PubChem CID: 71310070

CALCULATED PROPERTIES

• Acid pKa: 16.111391
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.9324548
• LogD (pH = 7.4): 2.9657948
• Log P: 2.966237
• Molar Refractivity: 101.7527 cm^3
• Polarizability: 38.235756 Å^3
• Polar Surface Area: 63.4 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 191-193 °C(lit.)

Safety Information

• European Hazard Symbols: Harmful (Xn)
• German water hazard class: 3
• Risk Statements: 22-36/37/38
• Safety Statements: 26
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H302-H315-H319-H335
• GHS Precautionary statements: P261-P305 + P351 + P338
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Faceshields, Gloves

Product Information

• Purity: 99%
• Empirical Formula (Hill Notation): C22H20N2O2