Methyl 4-formylbenzoate

Details

• Internal ID: 621b9ed2-2a65-4802-89dc-5738a1e618ec
• Taxonomy: Benzenoids > Benzene and substituted derivatives > Benzoic acids and derivatives > Benzoic acid esters
• IUPAC Name: methyl 4-formylbenzoate
• SMILES (Canonical): COC(=O)C1=CC=C(C=C1)C=O
• SMILES (Isomeric): COC(=O)C1=CC=C(C=C1)C=O
• InChI: InChI=1S/C9H8O3/c1-12-9(11)8-4-2-7(6-10)3-5-8/h2-6H,1H3
• InChI Key: FEIOASZZURHTHB-UHFFFAOYSA-N
• Popularity: 241 references in papers

Physical and Chemical Properties

• Molecular Formula: C₉H₈O₃
• Molecular Weight: 164.16 g/mol
• Exact Mass: 164.047344113 g/mol
• Topological Polar Surface Area (TPSA): 43.40 Ų
• XlogP: 1.70

Synonyms

• 1571-08-0
• Methyl p-formylbenzoate
• 4-Carbomethoxybenzaldehyde
• Benzoic acid, 4-formyl-, methyl ester
• Methyl terephthalaldehydate
• 4-(Methoxycarbonyl)benzaldehyde
• Methyl-p-formyl benzoate
• p-Carbomethoxybenzaldehyde
• 4-Formylbenzoic Acid Methyl Ester
• Methyl terephthaldehydate
• Methyl benzaldehyde-4-carboxylate
• Terephthalaldehydic acid, methyl ester
• p-Formylbenzoic acid methyl ester
• 4-Carboxybenzaldehyde methyl ester
• 2-Methoxycarbonylbenzaldehyde
• NSC 28459
• CCRIS 6063
• HSDB 5842
• EINECS 216-385-5
• p-(Methoxycarbonyl)benzaldehyde
• DTXSID4025610
• NH766742VV
• NSC-28459
• DTXCID005610
• METHYL 4-FORMYLBENZOATE [HSDB]
• Methyl pformylbenzoate
• pCarbomethoxybenzaldehyde
• 4Carbomethoxybenzaldehyde
• RefChem:816443
• 4(Methoxycarbonyl)benzaldehyde
• METHYL-P-FORMYLBENZOATE
• Methyl benzaldehyde4carboxylate
• pFormylbenzoic acid methyl ester
• 4Carboxybenzaldehyde methyl ester
• Benzoic acid, 4formyl, methyl ester
• PARA(METHOXYCARBONYL)BENZALDEHYDE
• 4-FORMYL BENZOIC ACID, METHYL ESTER
• 216-385-5
• InChI=1/C9H8O3/c1-12-9(11)8-4-2-7(6-10)3-5-8/h2-6H,1H
• MFCD00006950
• methyl4-formylbenzoate
• p-Methoxycarbonylbenzaldehyde
• methyl-4-formylbenzoate
• Terephthalaldehydic Acid Methyl Ester
• 4-formyl-benzoic acid methyl ester
• CAS-1571-08-0
• Methyl 4-FormYl-Benzoate
• UNII-NH766742VV
• methyl p formylbenzoate
• Methyl 4-formylbezoate
• methyl 4 formylbenzoate
• p-carbomethoxybenzaldehye
• 4-Carbmethoxybenzaldehyde
• methyl-4-formyl-benzoate
• 4-carbomethoxy benzaldehyde
• 4-methoxycarbonylbenzaldehyde
• SCHEMBL79533
• SCHEMBL99157
• 4-formyl benzoic acid methyl
• MLS002415742
• Methyl 4-formylbenzoate, 99%
• orb2939852
• 4-formylbenzoic acid methylester
• CHEMBL1607943
• methyl 4-formylbenzenecarboxylate
• 4-HC(O)-C6H4-COOCH3
• 4-formylbenzoic acid, methyl ester
• ALBB-026582
• NSC28459
• STR02252
• Tox21_202369
• Tox21_303302
• AB9721
• BBL011959
• SBB008362
• STK199271
• AKOS000268627
• AS-5672
• CS-W009013
• FM29140
• NCGC00091198-01
• NCGC00091198-02
• NCGC00091198-03
• NCGC00091198-04
• NCGC00257074-01
• NCGC00259918-01
• AC-23115
• AC-24989
• BP-12332
• HY-78000
• SMR001252203
• SY003456
• DB-012901
• NS00021702
• ST50208676
• T0012
• EN300-15457
• 71M080
• F037428
• Q27284866
• Z18297598

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
No predicted properties yet!

Targets

Proven Targets:

CHEMBL ID	UniProt ID	Name	Min activity	Assay type	Source
CHEMBL3577	P00352	Aldehyde dehydrogenase 1A1	8912.5 nM	Potency	via CMAUP

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL1951	P21397	Monoamine oxidase A	96.41%	91.49%
CHEMBL1293249	Q13887	Kruppel-like factor 5	89.92%	86.33%
CHEMBL4208	P20618	Proteasome component C5	89.61%	90.00%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	88.05%	96.09%
CHEMBL1075094	Q16236	Nuclear factor erythroid 2-related factor 2	84.71%	96.00%
CHEMBL3060	Q9Y345	Glycine transporter 2	84.23%	99.17%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	82.88%	95.56%
CHEMBL3492	P49721	Proteasome Macropain subunit	81.97%	90.24%
CHEMBL1907591	P30926	Neuronal acetylcholine receptor; alpha4/beta4	81.91%	100.00%
CHEMBL3401	O75469	Pregnane X receptor	81.77%	94.73%
CHEMBL1293294	P51151	Ras-related protein Rab-9A	81.16%	87.67%

Plants that contains it

• Hibiscus taiwanensis

Cross-Links

• PubChem: 15294
• NPASS: NPC188895
• ChEMBL: CHEMBL1607943
• LOTUS: LTS0045294
• wikiData: Q27284866