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Home> Hot Product Listed 3   > 3-Pyridinecarboxaldehyde,6-(1-piperidinyl)-
76-25-5 structure

3-Pyridinecarboxaldehyde,6-(1-piperidinyl)-

CAS No.:76-25-5
Molecular Weight:434.497743
Molecular Formula:C10H13BO4 (isomer)
Names and Identifiers
Synonyms

3,4,5,6-tetrahydro-2h-[1,2']bipyridinyl-5'-carbaldehyde 3,4,5,6-TETRAHYDRO-2H-[1,2’]BIPYRIDINYL-5’-CARBALDEHYDE 4X-0710 6-(piperidin-1-yl)nicotinaldehyde 6-piperidin-1-ylnicotinaldehyde 6-piperidinonicotinaldehyde AJ-76512 AK124073 AKOS005070469 DTXSID90377233 HE012949 HE266047 mfcd04117814 MOLPORT-000-145-246 Q-8717 RKIMIISNVCLRLA-UHFFFAOYSA-N RP11275 RTR-011182 SBB052252 SCHEMBL840830 ST24045068 Z0415 ZINC20231041

Inchi
InChI=1/C24H31FO6/c1-20(2)30-19-10-16-15-6-5-13-9-14(27)7-8-21(13,3)23(15,25)17(28)11-22(16,4)24(19,31-20)18(29)12-26/h7-9,15-17,19,26,28H,5-6,10-12H2,1-4H3/t15-,16-,17-,19+,21-,22-,23-,24+/m0/s1
InChkey
YNDXUCZADRHECN-UHFFFAOYSA-N
Canonical Smiles
CC1(OC2CC3C4CCC5=CC(=O)C=CC5(C4(C(CC3(C2(O1)C(=O)CO)C)O)F)C)C
Isomers Smiles
C[C@]12C[C@@H]([C@]3([C@H]([C@@H]1C[C@@H]4[C@]2(OC(O4)(C)C)C(=O)CO)CCC5=
CC(=O)C=C[C@@]53C)F)O
Properties
Density
1.179
Melting Point
274-278℃ (dec.)
Boiling Point
505.5°C at 760 mmHg
Refractive Index
1.588
Flash Point
63.2 ºC
Safety and Handling
Risk Statements
R61
Safety Statements
S53;S45
Reach Info
MSDS

2.Hazard identification

2.1 Classification of the substance or mixture

Reproductive toxicity, Category 1B

2.2 GHS label elements, including precautionary statements

Pictogram(s)
Signal word

Danger

Hazard statement(s)

H360 May damage fertility or the unborn child

Precautionary statement(s)
Prevention

P201 Obtain special instructions before use.

P202 Do not handle until all safety precautions have been read and understood.

P280 Wear protective gloves/protective clothing/eye protection/face protection.

Response

P308+P313 IF exposed or concerned: Get medical advice/ attention.

Storage

P405 Store locked up.

Disposal

P501 Dispose of contents/container to ...

2.3 Other hazards which do not result in classification

none

Computational chemical data
  • Molecular Weight:434.497743g/mol
  • Molecular Formula:C10H13BO4
  • XLogP3-AA:2.5
  • Exact Mass:434.210467
  • Monoisotopic Mass:434.210467
  • Complexity:925
  • Rotatable Bond Count:2
  • Hydrogen Bond Donor Count:2
  • Hydrogen Bond Acceptor Count:7
  • Topological Polar Surface Area:93.1
  • Heavy Atom Count:31
  • Defined Atom Stereocenter Count:8
  • Undefined Atom Stereocenter Count:0
  • Defined Bond Stereocenter Count:0
  • Undefined Bond Stereocenter Count:0
  • Isotope Atom Count:0
  • Covalently-Bonded Unit Count:1
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