2-Pyridinecarboxaldehyde

Details

• Internal ID: e8401c64-4c29-417d-b99f-d4d79356fe8d
• Taxonomy: Organoheterocyclic compounds > Pyridines and derivatives > Pyridine carboxaldehydes
• IUPAC Name: pyridine-2-carbaldehyde
• InChI: InChI=1S/C6H5NO/c8-5-6-3-1-2-4-7-6/h1-5H
• InChI Key: CSDSSGBPEUDDEE-UHFFFAOYSA-N
• Popularity: 1,602 references in papers

Physical and Chemical Properties

• Molecular Formula: C₆H₅NO
• Molecular Weight: 107.11 g/mol
• Exact Mass: 107.037113783 g/mol
• Topological Polar Surface Area (TPSA): 30.00 Ų
• XlogP: 0.40
• Atomic LogP (AlogP): 0.89
• H-Bond Acceptor: 2
• H-Bond Donor: 0
• Rotatable Bonds: 1

Synonyms

• Picolinaldehyde
• 1121-60-4
• Pyridine-2-carbaldehyde
• Pyridine-2-carboxaldehyde
• 2-Formylpyridine
• Pyridine-2-aldehyde
• Picolinal
• 2-Picolinaldehyde
• 2-Pyridaldehyde
• o-Nicotinaldehyde
• Pyridinecarboxaldehyde
• Picolinic aldehyde
• 2-Picolinealdehyde
• 2-Pyridylaldehyde
• 2-Pyridylcarboxaldehyde
• 2-Pyridinecarbaldehyde
• 2-Pyridine carboxaldehyde
• 26445-06-7
• 2-formyl-pyridine
• 2-Pyridinealdehyde
• MFCD00006290
• alpha-Picolinaldehyde
• 2-pyridylformaldehyde
• .alpha.-Picolinaldehyde
• NSC 8951
• KH86K8FHZ2
• CHEBI:73012
• NSC-8951
• formylpyridine
• picolinealdehyde
• picolin aldehyde
• carbonyl-pyridine
• picoline aldehyde
• pyridine aldehyde
• 2-formyl pyridine
• Pyridinecarbaldehyde
• pyridincarboxaldehyde
• 2-pyridine aldehyde
• EINECS 214-333-6
• 2-pyridylcarbaldehyde
• pyridine-carboxaldehyde
• 2-pyridinecarboaldehyde
• 2-pyridinecarboxaldeyde
• pyridin-2-carbaldehyde
• pyridin-2-yl-methanone
• pyridine-2 carbaldehyde
• pyridine-2-formaldehyde
• pyridine2-carboxaldehyde
• 2-pyridyl carboxaldehyde
• 2-pyridyl-carboxaldehyde
• (pyridin-2-yl)methanone
• AI3-33230
• 2-pyridine-carboxaldehyde
• pyridine 2-carboxaldehyde
• UNII-KH86K8FHZ2
• EC 214-333-6
• SCHEMBL55278
• SCHEMBL730714
• 2-Pyridinecarboxaldehyde, 99%
• CHEMBL274794
• PYRIDIN-2-CARBOXALDEHYDE
• DTXSID1061522
• 2-Formylpyridine, Picolinaldehyde
• NSC8951
• BCP21804
• 4,4'-bis(chlorosulfonyl)diphenylether
• AKOS000119317
• AB00680
• AC-5098
• CS-W007336
• PS-9301
• AM20050672
• FT-0600446
• P0425
• EN300-18999
• A20908
• D77679
• Q-101278
• Q4596887
• F2190-0594
• Z104472152
• InChI=1/C6H5NO/c8-5-6-3-1-2-4-7-6/h1-5
• Picolinaldehyde; 2-Pyridinecarbaldehyde; Pyridine-2-aldehyde

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9956	99.56%
Caco-2	+	0.8535	85.35%
Blood Brain Barrier	+	0.9250	92.50%
Human oral bioavailability	+	0.7429	74.29%
Subcellular localzation	Mitochondria	0.6564	65.64%
OATP2B1 inhibitior	-	1.0000	100.00%
OATP1B1 inhibitior	+	0.9525	95.25%
OATP1B3 inhibitior	+	0.9670	96.70%
MATE1 inhibitior	-	0.9800	98.00%
OCT2 inhibitior	-	0.9750	97.50%
BSEP inhibitior	-	0.9382	93.82%
P-glycoprotein inhibitior	-	0.9907	99.07%
P-glycoprotein substrate	-	0.9871	98.71%
CYP3A4 substrate	-	0.7473	74.73%
CYP2C9 substrate	-	0.6457	64.57%
CYP2D6 substrate	-	0.8115	81.15%
CYP3A4 inhibition	-	0.9609	96.09%
CYP2C9 inhibition	-	0.9618	96.18%
CYP2C19 inhibition	-	0.7154	71.54%
CYP2D6 inhibition	-	0.8854	88.54%
CYP1A2 inhibition	+	0.5213	52.13%
CYP2C8 inhibition	-	0.8675	86.75%
CYP inhibitory promiscuity	-	0.8970	89.70%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	0.6600	66.00%
Carcinogenicity (trinary)	Non-required	0.7276	72.76%
Eye corrosion	+	0.7788	77.88%
Eye irritation	+	1.0000	100.00%
Skin irritation	+	0.9610	96.10%
Skin corrosion	+	0.6614	66.14%
Ames mutagenesis	-	0.6100	61.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.8489	84.89%
Micronuclear	-	0.5700	57.00%
Hepatotoxicity	+	0.8199	81.99%
skin sensitisation	+	0.6109	61.09%
Respiratory toxicity	-	0.8667	86.67%
Reproductive toxicity	-	0.6222	62.22%
Mitochondrial toxicity	-	0.6250	62.50%
Nephrotoxicity	+	0.6663	66.63%
Acute Oral Toxicity (c)	III	0.7328	73.28%
Estrogen receptor binding	-	0.9472	94.72%
Androgen receptor binding	-	0.9333	93.33%
Thyroid receptor binding	-	0.7758	77.58%
Glucocorticoid receptor binding	-	0.8912	89.12%
Aromatase binding	-	0.8651	86.51%
PPAR gamma	-	0.8647	86.47%
Honey bee toxicity	-	0.9385	93.85%
Biodegradation	+	0.6000	60.00%
Crustacea aquatic toxicity	+	0.5100	51.00%
Fish aquatic toxicity	-	0.9473	94.73%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	90.96%	95.56%
CHEMBL2035	P08912	Muscarinic acetylcholine receptor M5	86.03%	94.62%
CHEMBL3401	O75469	Pregnane X receptor	83.97%	94.73%
CHEMBL1293249	Q13887	Kruppel-like factor 5	83.94%	86.33%
CHEMBL2107	P61073	C-X-C chemokine receptor type 4	80.73%	93.10%
CHEMBL5678	P34947	G protein-coupled receptor kinase 5	80.54%	88.00%
CHEMBL1868	P17948	Vascular endothelial growth factor receptor 1	80.22%	96.47%

Plants that contains it

• Capparis spinosa

Cross-Links

• PubChem: 14273
• LOTUS: LTS0190612
• wikiData: Q4596887