1-Methylnaphthalene

Details

• Internal ID: 3a5ae0d5-1bc7-41f5-a7fc-3c9403778cff
• Taxonomy: Benzenoids > Naphthalenes
• IUPAC Name: 1-methylnaphthalene
• SMILES (Canonical): CC1=CC=CC2=CC=CC=C12
• SMILES (Isomeric): CC1=CC=CC2=CC=CC=C12
• InChI: InChI=1S/C11H10/c1-9-5-4-7-10-6-2-3-8-11(9)10/h2-8H,1H3
• InChI Key: QPUYECUOLPXSFR-UHFFFAOYSA-N
• Popularity: 2,509 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₁H₁₀
• Molecular Weight: 142.20 g/mol
• Exact Mass: 142.078250319 g/mol
• Topological Polar Surface Area (TPSA): 0.00 Ų
• XlogP: 3.90

Synonyms

• 90-12-0
• METHYLNAPHTHALENE
• alpha-Methylnaphthalene
• 1321-94-4
• Naphthalene, 1-methyl-
• Naphthalene, methyl-
• 1-methyl-naphthalene
• alpha-methyl naphthalenes
• Methyl naphthalene
• 1-Methylnapththalene
• FEMA No. 3193
• FEMA Number 3193
• .alpha.-Methylnaphthalene
• Naphthalene, alpha-methyl-
• 1-Methyl naphthalene
• CCRIS 6151
• Methyl-1-naphthalene
• HSDB 5268
• NSC 3574
• EINECS 201-966-8
• UNII-E7SK1Y1311
• AI3-15378
• CHEMBL383808
• DTXSID9020877
• CHEBI:50717
• E7SK1Y1311
• NSC-3574
• EC 201-966-8
• 1-methylnaphthalen
• DTXCID30877
• 1-Methylnaphthalene, analytical standard
• CAS-90-12-0
• Methylnaftalen
• Methylnapthalene
• methyl-naphthalene
• 1-methylnaphtalene
• Naftaleno, metil-
• 1 -methylnaphthalene
• MFCD00004034
• MECHINAFU H
• METHYNAPH H
• naphthalene, 1-methyl
• Methylnaphthalene, 1-
• Methylnaftalen [Czech]
• alpha-methyl-naphthalene
• MNA (CHRIS Code)
• bmse000531
• 1-Methylnaphthalene, 95%
• 1-Methylnaphthalene, 96%
• MLS001050152
• BIDD:ER0662
• UNII-E987XQ801Y
• 1-Methylnaphthalene, >=95%
• CCRIS 7916
• WLN: L66J B1
• FEMA 3193
• HSDB 1143
• NSC3574
• 1-METHYLNAPHTHALENE [FHFI]
• 1-METHYLNAPHTHALENE [HSDB]
• AMY38999
• EINECS 215-329-7
• Tox21_201768
• Tox21_300339
• BDBM50159279
• STL283953
• AKOS000120012
• LS-1907
• NCGC00091700-01
• NCGC00091700-02
• NCGC00091700-03
• NCGC00254488-01
• NCGC00259317-01
• PD124014
• SMR001216533
• FT-0608090
• FT-0639430
• FT-0658103
• M0371
• EN300-19783
• 1-Methylnaphthalene 10 microg/mL in Cyclohexane
• 1-Methylnaphthalene 10 microg/mL in Acetonitrile
• A806392
• A843450
• Q161656
• J-505002
• Z104475342
• 1-Methylnaphthalene, TraceCERT(R), certified reference material
• InChI=1/C11H10/c1-9-5-4-7-10-6-2-3-8-11(9)10/h2-8H,1H

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	39810.7 nM	Potency	via CMAUP
CHEMBL5282	P11509	Cytochrome P450 2A6	34000 nM; 33962.53 nM	IC50; IC50	PMID: 15658857; PMID: 19110342

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	92.48%	95.56%
CHEMBL3401	O75469	Pregnane X receptor	88.35%	94.73%
CHEMBL3085	P43003	Excitatory amino acid transporter 1	87.86%	94.67%
CHEMBL5409	Q8TDU6	G-protein coupled bile acid receptor 1	87.61%	93.65%
CHEMBL240	Q12809	HERG	86.63%	89.76%
CHEMBL1936	P10721	Stem cell growth factor receptor	84.13%	84.17%
CHEMBL1907	P15144	Aminopeptidase N	84.00%	93.31%
CHEMBL3227	P41594	Metabotropic glutamate receptor 5	83.21%	96.42%
CHEMBL5805	Q9NR97	Toll-like receptor 8	82.24%	96.25%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	82.05%	91.11%
CHEMBL3959	P16083	Quinone reductase 2	81.15%	89.49%
CHEMBL1293249	Q13887	Kruppel-like factor 5	80.27%	86.33%
CHEMBL2581	P07339	Cathepsin D	80.18%	98.95%

Plants that contains it

• Aspalathus linearis
• Cornus officinalis
• Gossypium hirsutum
• Juglans nigra
• Lobelia chinensis
• Lycium barbarum
• Lycium chinense
• Nelumbo lutea
• Panax ginseng
• Phaseolus vulgaris
• Swertia japonica
• Typha angustifolia
• Uncaria macrophylla
• Vitis vinifera

Cross-Links

• PubChem: 7002
• NPASS: NPC139416
• ChEMBL: CHEMBL383808
• LOTUS: LTS0214302
• wikiData: Q161656