Basic information
- CAS
115279-73-7- Standard SMILES
N#CC1(c2ccc(N)cc2)CCCC1- InChIKey
GIBAIULVBOBDED-UHFFFAOYSA-N- Molecular formula
- C12H14N2
- Average molar mass
- 186.25 g/mol
- Monoisotopic mass
- 186.11569846
Names & identifiers
- Preferred name
- 1-(4-Aminophenyl)cyclopentanecarbonitrile
- IUPAC
- 1-(4-aminophenyl)cyclopentane-1-carbonitrile
- English name
- 1-(4-Aminophenyl)cyclopentanecarbonitrile
- Molecular formula
- C12H14N2
- Molecular weight
- 186.25
Names & synonyms
1-(4-aminophenyl)cyclopentanecarbonitrile115279-73-7DTXSID40354291RefChem:224802DTXCID70305352843-137-91-(4-aminophenyl)cyclopentane-1-carbonitrileCyclopentanecarbonitrile, 1-(4-aminophenyl)-MFCD008075341-(4-Amino-phenyl)-cyclopentanecarbonitrileJXS46PF85ZOprea1_288772
Show more names
KML-54ASISCHEM D50964Apatinib Impurity 61-(4-aminophenyl)-1-cyclopentanecarbonitrile1-(4-aminophenyl)cyclopentanecarbonitrile(SALTDATA: FREE)
SCHEMBL2815104GIBAIULVBOBDED-UHFFFAOYSA-NSTK259231AKOS000108607AC-7220CS-W002697SB17899NCGC00327472-01
Database identifiers
- CAS
115279-73-7- PubChem CID
- 767958
- DTXSID
DTXSID40354291- UNII
- JXS46PF85Z
- EC Number
- 843-137-9
Properties
Computed structural properties
- XLogP
- 2.3
- Topological polar surface area
- 49.8 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 2
- Rotatable bonds
- 1
- Heavy atoms
- 14
- Formal charge
- 0
- Complexity
- 236
Physicochemical properties
- Boiling point
- 375 · 375.0±35.0 °C(Predicted)
- Density
- 1.11 · 1.11±0.1 g/cm3(Predicted)
- storage temp.
- Keep in dark place,Inert atmosphere,Room temperature
- pka
- 5.05 · 5.05±0.10(Predicted)
- Appearance
- Yellow to brown Solid
- InChI
- InChI=1S/C12H14N2/c13-9-12(7-1-2-8-12)10-3-5-11(14)6-4-10/h3-6H,1-2,7-8,14H2
- InChIKey
- GIBAIULVBOBDED-UHFFFAOYSA-N
- SMILES
- C1(C2=CC=C(N)C=C2)(C#N)CCCC1
- Symbol(GHS)
- 8 · GHS08,GHS09
- Signal word
- Warning
- Hazard statements
- 411 · H411-H341
- Precautionary statements
- 201 · P201-P202-P281-P308+P313-P405-P501
- HS Code
- 2926907090 · 2926907090
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]
P203, P261, P264, P264+P265, P270, P271, P273, P280, P301+P317, P302+P352, P304+P340, P305+P351+P338, P317, P318, P319, P321, P330, P332+P317, P337+P317, P362+P364, P391, 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
- hs_code
- 2926907090
- Signal word
- Warning
- Symbol(GHS)
- GHS08,GHS09
- Hazard statements
- H411-H341
- Precautionary statements
- P201-P202-P281-P308+P313-P405-P501
Chemistry & industry
Applications
Uses1-(4-Aminophenyl)cyclopentanecarbonitrile-d8 is an intermediate used in the synthesis of Apatinib-d8 Hydrochloride (A726152), which is a labelled Apatinib (A726150). Apatinib is an orally available, small molecule multitargeted tyrosine kinase inhibitor. Apatinib selectively inhibits the vascular endothelial growth factor receptor-2 (VEGFR2). Apatinib functions by inhibiting VEGF-mediated endothelial cell migration and proliferation thus blocking new blood vessel formation in tumor tissue. Recent studies have shown that Apatinib enhances the efficacy of conventional chemotherapeutical drugs in side population (SP) cells and ABCB1-overexpressing leukemia cells.
Suppliers77 total
山东旭晨化工科技有限公司0533-15715337262 15715337262 · [email protected]
河南斯维茵医药科技有限责任公司13072124697 18837373888
上海凌富药物研究有限公司+86(21)5895 0110 19945755304 · [email protected]
杭州鸿喜生物医药科技有限公司18989489206 · [email protected]
上海麦克林生化科技股份有限公司021-50706066 15221275939 · [email protected]
上海腾准生物科技有限公司19821570922 · [email protected]
郑州汇聚化工有限公司13393710386 · [email protected]
Suzhou ARTK Medchem Co., Ltd.+86-18168183658 · [email protected]
北京穹峰科技有限公司13552142508 · [email protected]
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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