7,11-diazatricyclo[7.3.1.0^{2,7}]trideca-2,4-dien-6-one

• ChemBase ID: 13107
• Molecular Formular: C11H14N2O
• Molecular Mass: 190.24166
• Monoisotopic Mass: 190.11061308
• SMILES: c1cc(=O)n2c(c1)C1CC(C2)CNC1
• Canonical SMILES: O=c1cccc2n1CC1CNCC2C1
• InChI: InChI=1S/C11H14N2O/c14-11-3-1-2-10-9-4-8(5-12-6-9)7-13(10)11/h1-3,8-9,12H,4-7H2
• InChIKey: ANJTVLIZGCUXLD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 7,11-diazatricyclo[7.3.1.0^{2,7}]trideca-2,4-dien-6-one; 7,11-diazatricyclo[7.3.1.0^2,^7]trideca-2,4-dien-6-one
• IUPAC Traditional name: citizin
• Synonyms: (1S,9S)-3,11-Diazatricyclo[7.3.1.0]trideca-5,7-dien-4-one; Cytisine; 1,2,3,4,5,6-Hexahydro-1,5-methano-pyrido-[1,2-a][1,5]diazocin-8-one; 1,2,3,4,5,6-hexahydro-8H-1,5-methanopyrido[1,2-a][1,5]diazocin-8-one; CYTISIN; BABTITOSINE

Database IDs

• CAS Number: 485-35-8
• EC Number: 207-616-0
• MDL Number: MFCD00136048; MFCD00075715
• PubChem SID: 160976414
• PubChem CID: 22407

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -3.4873016
• LogD (pH = 7.4): -2.6434913
• Log P: -0.2798536
• Molar Refractivity: 56.9283 cm^3
• Polarizability: 21.054716 Å^3
• Polar Surface Area: 32.34 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 154°C; 154-157°C
• Partition Coefficient: 0.149

Safety Information

• Storage Warning: IRRITANT; Toxic
• RTECS: HA4025000
• European Hazard Symbols: Toxic (T)
• Risk Statements: R:25
• Safety Statements: S:28-36/37/39-45-53
• TSCA Listed: false

Product Information

• Purity: 95+%

DETAILS

MP Biomedicals - 05205079

MP Biomedicals Rare Chemical collection

Apollo Scientific Ltd - OR9985T

Toxic principle in seed of Laburnum anagyroides & other Leguminosae.