9H,9'H-(9,9'-bifluorene)-9,9'-dicarbaldehyde
Basic information
- CAS
1176-09-6- Standard SMILES
O=CC1(C2(C=O)c3ccccc3-c3ccccc32)c2ccccc2-c2ccccc21- InChIKey
GLANOOJJBKXTMI-UHFFFAOYSA-N- Molecular formula
- C28H18O2
- Average molar mass
- 386.4 g/mol
- Monoisotopic mass
- 386.13067981
Names & identifiers
- Preferred name
- 9H,9'H-(9,9'-bifluorene)-9,9'-dicarbaldehyde
- IUPAC
- 9-(9-formylfluoren-9-yl)fluorene-9-carbaldehyde
- English name
- Raptinal
- Molecular formula
- C28H18O2
- Molecular weight
- 386.44
Names & synonyms
1176-09-69H,9'H-[9,9'-Bifluorene]-9,9'-dicarbaldehyde9H,9'H-(9,9'-bifluorene)-9,9'-dicarbaldehydeRefChem:549925996-002-2Raptinal9-(9-formylfluoren-9-yl)fluorene-9-carbaldehydeMFCD30480931NSC610970Raptinal;NSC 6109709H,9'H-9,9'-bifluorene-9,9'-dicarbaldehydeRaptinal, 10 mM in DMSO
Show more names
[9,9'-Bi-9H-fluorene]-9,9'-dicarboxaldehyde
orb1691918orb2900958Raptinal, >=95% (HPLC)SCHEMBL18759515SCHEMBL29391962EX-A985GLXC-21372BAA17609
Database identifiers
- CAS
1176-09-6- PubChem CID
- 355994
- EC Number
- 996-002-2
- Nikkaji
- J590.162F
Properties
Computed structural properties
- XLogP
- 4.9
- Topological polar surface area
- 34.1 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 2
- Rotatable bonds
- 3
- Heavy atoms
- 30
- Formal charge
- 0
- Complexity
- 580
Physicochemical properties
- Melting point
- 219 °C · 219 °C
- Boiling point
- 531.3 · 531.3±50.0 °C(Predicted)
- Density
- 1.378 · 1.378±0.06 g/cm3(Predicted)
- storage temp.
- -20 °C · Store at -20°C
- solubility
- 33.33 mg/mL · DMSO : 33.33 mg/mL (86.25 mM; Need ultrasonic)
- form
- powder to crystal
- color
- White to Almost white
- InChI
- 1S/C28H18O2/c29-17-27(23-13-5-1-9-19(23)20-10-2-6-14-24(20)27)28(18-30)25-15-7-3-11-21(25)22-12-4-8-16-26(22)28/h1-18H
- InChIKey
- GLANOOJJBKXTMI-UHFFFAOYSA-N
- SMILES
- O=CC(C1=C2C=CC=C1)(C3(C=O)C4=C(C5=C3C=CC=C5)C=CC=C4)C6=C2C=CC=C6
- UNSPSC Code
- 12352200 · 12352200
- NACRES
- 77 · NA.77
- Symbol(GHS)
- 7 · GHS07
- Signal word
- Warning
- Hazard statements
- 315 · H315-H319-H335
Safety & regulation
Safety information is for reference only and does not replace the supplier’s Safety Data Sheet (SDS), applicable regulations, or professional assessment.
GHS classification
GHS Classification
Warning
H302 (50%): Harmful if swallowed [Warning Acute toxicity, oral]
P261, P264, P264+P265, P270, P271, P280, P301+P317, P302+P352, P304+P340, P305+P351+P338, P319, P321, P330, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501 (click each P-code to see the statement)
Aggregated GHS information provided per 2 reports by companies from 2 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.
Hazard information
Hazard Classes and CategoriesAcute Tox. 4 (50%)
Safety data
- wgk
- WGK 2
- hs_code
- 2912.29.6090
- Signal word
- Warning
- Symbol(GHS)
- GHS07
- Storage Class
- 11 - Combustible Solids
- target organs
- Respiratory system
- Hazard statements
- H315-H319-H335
- Hazard Classifications
- Eye Irrit. 2Skin Irrit. 2STOT SE 3
- Precautionary statements
- P305+P351+P338
Chemistry & industry
Applications
UsesRaptinal showed complete cytochrome c release within 30 minutes and caspase-3 activation within one hour of exposure (10 μM). Despite its general cytotoxicity in both cancer and non-cancer cell cultures (Cell death induction EC50 = 0.6-3.4 μM in 24 hr), no hematologic toxicity was observed 7 days following single 60 mg/kg i.v. dosing in mice. Studies show th at daily i.p. injection (20 mg/kg) is efficacious in suppressing murine B16-F10 melanoma and 4T1 breast cancer expansion in vivo (by ~60% and 50% in 6 days, respectively).
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Compound notes
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