3-methyl-1-benzothiophene-2-carbaldehyde

• ChemBase ID: 15471
• Molecular Formular: C10H8OS
• Molecular Mass: 176.23492
• Monoisotopic Mass: 176.02958588
• SMILES: c1ccc2c(c1)sc(c2C)C=O
• Canonical SMILES: O=Cc1sc2c(c1C)cccc2
• InChI: InChI=1S/C10H8OS/c1-7-8-4-2-3-5-9(8)12-10(7)6-11/h2-6H,1H3
• InChIKey: DRZGHNXLEQHVHB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-methyl-1-benzothiophene-2-carbaldehyde
• IUPAC Traditional name: 3-methyl-1-benzothiophene-2-carbaldehyde
• Synonyms: 3-Methylthianaphthene-2-carboxaldehyde; 3-Methylbenzo[b]thiophene-2-carboxaldehyde; 3-Methylbenzo[b]thiophene-2-carboxaldehyde; 3-Methylbenzo[b]thiophene-2-carboxaldehyde; 2-Formyl-3-methylbenzo[b]thiophene; 3-Methyl-1-benzothiophene-2-carboxaldehyde; 3-Methylbenzothiophene-2-carboxaldehyde; 3-甲基苯并[b]噻吩-2-甲醛

Database IDs

• CAS Number: 22053-74-3
• MDL Number: MFCD00052307
• Beilstein Number: 121582
• PubChem SID: 160978778
• PubChem CID: 519918

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 3.2076337
• LogD (pH = 7.4): 3.2076337
• Log P: 3.2076337
• Molar Refractivity: 50.8074 cm^3
• Polarizability: 20.175304 Å^3
• Polar Surface Area: 17.07 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 87-91 °C; 88-90°C; 88-90°C

Safety Information

• Storage Warning: Air Sensitive; Harmful; IRRITANT, AIR SENSITIVE, KEEP COLD
• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38
• Safety Statements: 36/37/39
• TSCA Listed: false; 否
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305 + P351 + P338
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves

Product Information

• Purity: 97%; 98%
• Empirical Formula (Hill Notation): C10H8OS

DETAILS

Sigma Aldrich - 694320

Packaging
1 g in glass bottle

Toronto Research Chemicals - M288935

Benzothiophene derivatives are GluR6 antagonists useful for the treatment of disorders of the central nervous system.

REFERENCES

• 1b) Bracey, M; Science 2002, 298, 1793,, 9) Matsunaga, N; Bioorg Med Chem 2004, 12, 2251,3c) Garfunkle, J; J Med Chem 2008, 51, 4392