Basic information
- CAS
17252-51-6- Standard SMILES
c1cc(CCCc2ccncc2)ccn1- InChIKey
OGNCVVRIKNGJHQ-UHFFFAOYSA-N- Molecular formula
- C13H14N2
- Average molar mass
- 198.26 g/mol
- Monoisotopic mass
- 198.11569846
Overview
structure in first source
Names & identifiers
- Preferred name
- 1,3-Bis(4-pyridyl)propane
- IUPAC
- 4-(3-pyridin-4-ylpropyl)pyridine
- English name
- 4,4'-Trimethylenedipyridine
- Molecular formula
- C13H14N2
- Molecular weight
- 198.26
Names & synonyms
1,3-Bis(4-pyridyl)propaneRefChem:5069044,4'-Trimethylenedipyridine17252-51-61,3-Di(4-pyridyl)propane4,4-trimethylenedipyridine4-(3-pyridin-4-ylpropyl)pyridine4,4'-Propane-1,3-diyldipyridinePyridine, 4,4'-trimethylenedi-Pyridine, 4,4'-(1,3-propanediyl)bis-MFCD000380461,3-Di(pyridin-4-yl)propane
Show more names
DipyridylpropaneLABOTEST-BB LT00451956,3-di(4-pyridyl)propane1,3-DI-4-PYRIDINOPROPANE4,4tTrimethylenedipyridine
DTXSID60448524,4'-(Propane-1,3-diyl)dipyridine4,4'-TrimethylenebispyridineNSC-4278546E636572H4-(3-(4-pyridyl)propyl)pyridine4-[3-(4-pyridyl)propyl]pyridine4,4/'-Trimethylenedipyridine
Database identifiers
- CAS
17252-51-6- PubChem CID
- 87019
- DTXSID
DTXSID6044852- ChEMBL
CHEMBL1865417
Properties
Computed structural properties
- XLogP
- 2.5
- Topological polar surface area
- 25.8 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 2
- Rotatable bonds
- 4
- Heavy atoms
- 15
- Formal charge
- 0
- Complexity
- 140
Experimental & physicochemical properties
Solubility>29.7 [ug/mL] (The mean of the results at pH 7.4)
Physical DescriptionDry Powder
Collision Cross Section145.7 Ų [M+H]+ [CCS Type: DT; Buffer gas: N2; Ionization: ESI+; Dataset: TOXCAST; Source Identifier: DTXSID6044852]
Physicochemical properties
- Melting point
- 57 · 57-60 °C(lit.)
- Boiling point
- 142 °C · 142°C 2mm
- Density
- 1.066 · 1.066±0.06 g/cm3(Predicted)
- Flash point
- 142 °C/2mm · 142°C/2mm
- storage temp.
- Inert atmosphere,Room Temperature
- Water Solubility
- Slightly soluble in water
- form
- crystal
- pka
- 6.3 · 6.30±0.10(Predicted)
- color
- light yellow
- Sensitive
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
Danger
H301 (19.1%): Toxic if swallowed [Danger Acute toxicity, oral]
P261, P264, P264+P265, P270, P271, P280, P301+P316, P301+P317, P302+P352, P304+P340, P305+P351+P338, P317, 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 341 reports by companies from 8 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.
Hazard information
Regulatory Information
Pyridine, 4,4'-(1,3-propanediyl)bis- is listed on the EPA's Chemical Data Reporting (CDR) system. Manufacturers and importers of Pyridine, 4,4'-(1,3-propanediyl)bis- are required to report information about their production and use of this chemical to the EPA under the Toxic Substances Control Act (TSCA). (40 eCFR Part 711)
Hazard Classes and CategoriesAcute Tox. 3 (19.1%)
Safety data
- PPE
- dust mask type N95 (US), Eyeshields, Gloves
- wgk
- 3
- tsca
- TSCA listed
- ridadr
- 2811
- hs_code
- 29333990
- risk_code
- 20/21/22-36/37/38
- Signal word
- Warning
- Symbol(GHS)
- GHS07
- hazard_code
- Xn
- safety_code
- 26-28-36/37/39-45
Chemistry & industry
Uses & manufacturing
U.S. Production2023: <50,000 lb
Industry UsesIntermediate
General Manufacturing Information
All Other Basic Organic Chemical Manufacturing
Pyridine, 4,4'-(1,3-propanediyl)bis-: ACTIVE
Applications
Uses4,4′-Trimethylenedipyridine was used as ligand to study the solvent effects on the formal potential of redox-active self-assembling system [Os(bpy)2(dipy)Cl]1+ (bpy= 2,2′-bipyridine, dipy= 4,4′-Trimethylenedipyridine) in different organic solvents and aqueous solutions. It was used in the synthesis of two- and three-dimensional cadmium-organic frameworks.
Upstream & downstream products
Upstream raw materials
Downstream products
Suppliers100 total
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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