(7S)-3,9-diazatricyclo[8.4.0.03,7]tetradeca-1(10),11,13-triene-2,8-dione

• ChemBase ID: 119656
• Molecular Formular: C12H12N2O2
• Molecular Mass: 216.23588
• Monoisotopic Mass: 216.08987763
• SMILES: C1(=O)N2[C@H](C(=O)Nc3c1cccc3)CCC2
• Canonical SMILES: O=C1Nc2ccccc2C(=O)N2[C@H]1CCC2
• InChI: InChI=1S/C12H12N2O2/c15-11-10-6-3-7-14(10)12(16)8-4-1-2-5-9(8)13-11/h1-2,4-5,10H,3,6-7H2,(H,13,15)/t10-/m0/s1
• InChIKey: MXBNEEHQIDLPLQ-JTQLQIEISA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (7S)-3,9-diazatricyclo[8.4.0.0^3,^7]tetradeca-1(10),11,13-triene-2,8-dione; (7S)-3,9-diazatricyclo[8.4.0.0^3,^7]tetradeca-1(14),10,12-triene-2,8-dione
• IUPAC Traditional name: (7S)-3,9-diazatricyclo[8.4.0.0^3,^7]tetradeca-1(10),11,13-triene-2,8-dione; (7S)-3,9-diazatricyclo[8.4.0.0^3,^7]tetradeca-1(14),10,12-triene-2,8-dione
• Synonyms: (S)-2,3-dihydro-1H-benzo[e]pyrrolo[1,2-a][1,4]diazepine-5,11(10H,11aH)-dione; (S)-(+)-2,3-Dihydro-1H-pyrrolo[2,1-c][1,4]benzodiazepine-5,11(10H,11aH)-dione; (S)-(+)-2,3-二氢-1H-吡咯并[2,1-c][1,4]苯并二氮卓-5,11(10H,11aH)-二酮

Database IDs

• CAS Number: 18877-34-4
• MDL Number: MFCD00075201
• PubChem SID: 162107716; 24860839
• PubChem CID: 677114

CALCULATED PROPERTIES

• Acid pKa: 12.020481
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.4780312
• LogD (pH = 7.4): 1.4780215
• Log P: 1.4780314
• Molar Refractivity: 60.52 cm^3
• Polarizability: 22.126907 Å^3
• Polar Surface Area: 49.41 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 218-220 °C(lit.)
• Optical Rotation: [α]23/D +525°, c = 0.6 in methanol

Safety Information

• German water hazard class: 3
• Personal Protective Equipment: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter

Product Information

• Purity: 99%
• Empirical Formula (Hill Notation): C12H12N2O2
• Classification: Genuine Natural Compounds

DETAILS

Sigma Aldrich - 340650

Packaging
1 g in glass bottle