2,2'-Bipyridine

Details

• Internal ID: b983599b-e868-469f-b521-07837ed06c66
• Taxonomy: Organoheterocyclic compounds > Pyridines and derivatives > Bipyridines and oligopyridines
• IUPAC Name: 2-pyridin-2-ylpyridine
• SMILES (Canonical): C1=CC=NC(=C1)C2=CC=CC=N2
• SMILES (Isomeric): C1=CC=NC(=C1)C2=CC=CC=N2
• InChI: InChI=1S/C10H8N2/c1-3-7-11-9(5-1)10-6-2-4-8-12-10/h1-8H
• InChI Key: ROFVEXUMMXZLPA-UHFFFAOYSA-N
• Popularity: 11,951 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₀H₈N₂
• Molecular Weight: 156.18 g/mol
• Exact Mass: 156.068748264 g/mol
• Topological Polar Surface Area (TPSA): 25.80 Ų
• XlogP: 1.70
• Atomic LogP (AlogP): 2.14
• H-Bond Acceptor: 2
• H-Bond Donor: 0
• Rotatable Bonds: 1

Synonyms

• 366-18-7
• 2,2'-Dipyridyl
• 2,2'-Bipyridyl
• Bipyridine
• 2,2'-Dipyridine
• 2-(2-Pyridyl)pyridine
• 2,2'-Bipyridin
• alpha,alpha'-Dipyridyl
• alpha,alpha'-Bipyridyl
• dipyridyl
• Bipyridyl
• alpha,alpha'-Dipyridine
• AA-DP
• 2,2-bipyridyl
• [2,2]bipyridinyl
• 2-(pyridin-2-yl)pyridine
• NSC 1550
• .alpha.,.alpha.'-Bipyridine
• NSC 615009
• alpha,alpha'-Bipyridine
• MFCD00006212
• Umdipyridyl
• .alpha.,.alpha.'-Bipyridyl
• .alpha.,.alpha.'-Dipyridyl
• [2,2']BIPYRIDINYL
• .alpha.,.alpha.'-Dipyridine
• CHEMBL39879
• MLS000069417
• DTXSID9040635
• CHEBI:30351
• 551W113ZEP
• NSC-1550
• CI 588
• NSC615009
• NSC-615009
• BPY
• SMR000059069
• 2,2'-Bipyridine, 99%
• 2,2-Bipyridine
• Bipy
• 2,2 Bipyridyl
• 2,2-Dipyridyl
• 2,2' Bipyridine
• CCRIS 3426
• HSDB 5423
• alpha,alpha'-Dwupirydylu [Polish]
• alpha,alpha'-Dwupirydylu
• EINECS 206-674-4
• CI-588
• BRN 0113089
• bi-pyridine
• UNII-551W113ZEP
• AI3-00491
• 2-pyridylpyridine
• 2,2bipyridyl
• 2'2-bipyridine
• 2,2'Bipyridine
• 0BP
• 2,2' bipyridyl
• [2,2']bipyridyl
• 2,2''-bipyridyl
• 2,2''-dipyridyl
• 2,2''-bipyridine
• 2,2''-dipyridine
• 2,2'- bipyridine
• 2,2''-Bipyridin
• 2-pyridin-2-ylpyridin
• alpha,alpha''-bipyridyl
• alpha,alpha''-dipyridyl
• alpha,alpha''-bipyridine
• alpha,alpha''-dipyridine
• Maybridge3_006205
• Opera_ID_1615
• Lopac-D-7505
• 2,2'-Bipyridine, ACS
• EC 206-674-4
• SCHEMBL5922
• UPCMLD00WV-71
• Lopac0_000471
• 5-23-08-00016 (Beilstein Handbook Reference)
• 2,2'-Dipyridyl, ACS grade
• WLN: T6NJ B- BT6NJ
• DTXCID7020635
• YSSJ00536
• 2,2'-BIPYRIDINE [MI]
• NSC1550
• 2,2'-BIPYRIDINE [HSDB]
• HMS1448K01
• HMS2234F20
• HMS3261O04
• HMS3371D05
• BCP27263
• HY-D0020
• STR02551
• Tox21_301430
• Tox21_500471
• BDBM50042874
• CCG-54708
• AKOS004901459
• 2,2'-Bipyridyl, p.a., 99.5%
• AC-7556
• AM81312
• CS-W009134
• FS-1056
• LP00471
• SC11754
• SDCCGSBI-0050456.P002
• IDI1_017592
• NCGC00015364-01
• NCGC00015364-02
• NCGC00015364-03
• NCGC00015364-04
• NCGC00015364-05
• NCGC00015364-07
• NCGC00093368-02
• NCGC00093368-03
• NCGC00255575-01
• NCGC00261156-01
• 2,2'-Bipyridyl, >=98.0% (NT)
• BP-10293
• CAS-366-18-7
• 2,2'-Bipyridyl, ReagentPlus(R), >=99%
• B0468
• EU-0100471
• FT-0632048
• FT-0636412
• FT-0637152
• EN300-52307
• A15530
• D 7505
• D-7200
• D-7250
• D-7255
• 2,2'-Dipyridyl, JIS special grade, >=99.0%
• 2,2'-Bipyridyl, Vetec(TM) reagent grade, 98%
• Q209143
• SR-01000075829
• 2,2'-Bipyridyl, PESTANAL(R), analytical standard
• SR-01000075829-1
• SR-01000075829-3
• Z57160161
• F0001-1045
• 2,2'-Bipyridine;2-(pyridin-2-yl)pyridine;2,2'-Bipyridine
• 2,2'-Bipyridyl, anhydrous, free-flowing, Redi-Dri(TM), ReagentPlus(R), 99%
• InChI=1/C10H8N2/c1-3-7-11-9(5-1)10-6-2-4-8-12-10/h1-8

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9935	99.35%
Caco-2	+	0.8657	86.57%
Blood Brain Barrier	+	0.8500	85.00%
Human oral bioavailability	+	0.9143	91.43%
Subcellular localzation	Mitochondria	0.5835	58.35%
OATP2B1 inhibitior	-	1.0000	100.00%
OATP1B1 inhibitior	+	0.9845	98.45%
OATP1B3 inhibitior	+	0.9562	95.62%
MATE1 inhibitior	-	1.0000	100.00%
OCT2 inhibitior	-	0.8750	87.50%
BSEP inhibitior	-	0.6608	66.08%
P-glycoprotein inhibitior	-	0.9819	98.19%
P-glycoprotein substrate	-	0.9826	98.26%
CYP3A4 substrate	-	0.8105	81.05%
CYP2C9 substrate	-	0.7983	79.83%
CYP2D6 substrate	-	0.7591	75.91%
CYP3A4 inhibition	-	0.8309	83.09%
CYP2C9 inhibition	-	0.9071	90.71%
CYP2C19 inhibition	-	0.8973	89.73%
CYP2D6 inhibition	-	0.9294	92.94%
CYP1A2 inhibition	+	0.9107	91.07%
CYP2C8 inhibition	-	0.7303	73.03%
CYP inhibitory promiscuity	+	0.6446	64.46%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	0.7700	77.00%
Carcinogenicity (trinary)	Non-required	0.6775	67.75%
Eye corrosion	-	0.7974	79.74%
Eye irritation	+	1.0000	100.00%
Skin irritation	+	0.7807	78.07%
Skin corrosion	-	0.8137	81.37%
Ames mutagenesis	+	0.9200	92.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.7278	72.78%
Micronuclear	-	0.5600	56.00%
Hepatotoxicity	+	0.7949	79.49%
skin sensitisation	-	0.6363	63.63%
Respiratory toxicity	-	0.8111	81.11%
Reproductive toxicity	+	0.5444	54.44%
Mitochondrial toxicity	-	0.5625	56.25%
Nephrotoxicity	+	0.5283	52.83%
Acute Oral Toxicity (c)	II	0.7522	75.22%
Estrogen receptor binding	+	0.6181	61.81%
Androgen receptor binding	-	0.7050	70.50%
Thyroid receptor binding	-	0.6031	60.31%
Glucocorticoid receptor binding	-	0.7149	71.49%
Aromatase binding	+	0.6185	61.85%
PPAR gamma	-	0.5679	56.79%
Honey bee toxicity	-	0.9478	94.78%
Biodegradation	-	0.9500	95.00%
Crustacea aquatic toxicity	+	0.6800	68.00%
Fish aquatic toxicity	-	0.5821	58.21%

Targets

Proven Targets:

CHEMBL ID	UniProt ID	Name	Min activity	Assay type	Source
CHEMBL1293237	P54132	Bloom syndrome protein	14.1 nM	Potency	via Super-PRED

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL4439	P36897	TGF-beta receptor type I	92.56%	98.16%
CHEMBL2035	P08912	Muscarinic acetylcholine receptor M5	87.10%	94.62%
CHEMBL221	P23219	Cyclooxygenase-1	85.69%	90.17%
CHEMBL1293249	Q13887	Kruppel-like factor 5	85.60%	86.33%
CHEMBL4267	P37173	TGF-beta receptor type II	83.21%	88.18%
CHEMBL3401	O75469	Pregnane X receptor	80.71%	94.73%
CHEMBL2107	P61073	C-X-C chemokine receptor type 4	80.62%	93.10%
CHEMBL3902	P09211	Glutathione S-transferase Pi	80.22%	93.81%

Plants that contains it

• Dichilus pilosus

Cross-Links

• PubChem: 1474
• LOTUS: LTS0268649
• wikiData: Q209143