(1R,9S)-11-methyl-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one

• ChemBase ID: 173496
• Molecular Formular: C12H16N2O
• Molecular Mass: 204.26824
• Monoisotopic Mass: 204.12626314
• SMILES: N1(C[C@@H]2Cn3c([C@H](C1)C2)cccc3=O)C
• Canonical SMILES: CN1C[C@H]2C[C@@H](C1)c1n(C2)c(=O)ccc1
• InChI: InChI=1S/C12H16N2O/c1-13-6-9-5-10(8-13)11-3-2-4-12(15)14(11)7-9/h2-4,9-10H,5-8H2,1H3/t9-,10+/m0/s1
• InChIKey: CULUKMPMGVXCEI-VHSXEESVSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1R,9S)-11-methyl-7,11-diazatricyclo[7.3.1.0^2,^7]trideca-2,4-dien-6-one; (1R,9R)-11-methyl-7,11-diazatricyclo[7.3.1.0^2,^7]trideca-2,4-dien-6-one
• IUPAC Traditional name: (1R,9S)-11-methyl-7,11-diazatricyclo[7.3.1.0^2,^7]trideca-2,4-dien-6-one; (1R,9R)-11-methyl-7,11-diazatricyclo[7.3.1.0^2,^7]trideca-2,4-dien-6-one
• Synonyms: (1R,5S)-1,2,3,4,5,6-Hexahydro-3-methyl-1,5-methano-8H-pyrido[1,2-a][1,5]diazocin-8-one; 12-Methyl-cytisine; Caulophyllin; Caulophylline; N-Methylcytisine

Database IDs

• CAS Number: 486-86-2
• PubChem SID: 164229406
• PubChem CID: 670971

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): -2.9050584
• LogD (pH = 7.4): -1.1927605
• Log P: 0.10319433
• Molar Refractivity: 62.223 cm^3
• Polarizability: 22.896679 Å^3
• Polar Surface Area: 23.55 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Chloroform; Dichloromethane; Ethyl Acetate; Methanol
• Apperance: Off-White Solid
• Melting Point: 137-139°C

Safety Information

• Storage Condition: -20°C Freezer, Under Inert Atmosphere

Product Information

• Classification: Genuine Natural Compounds