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91-55-4 molecular structure
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2,3-dimethyl-1H-indole

ChemBase ID: 74535
Molecular Formular: C10H11N
Molecular Mass: 145.20104
Monoisotopic Mass: 145.08914936
SMILES and InChIs

SMILES:
[nH]1c(c(c2c1cccc2)C)C
Canonical SMILES:
Cc1[nH]c2c(c1C)cccc2
InChI:
InChI=1S/C10H11N/c1-7-8(2)11-10-6-4-3-5-9(7)10/h3-6,11H,1-2H3
InChIKey:
PYFVEIDRTLBMHG-UHFFFAOYSA-N

Cite this record

CBID:74535 http://www.chembase.cn/molecule-74535.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
2,3-dimethyl-1H-indole
IUPAC Traditional name
1H-indole, 2,3-dimethyl-
Synonyms
2,3-Dimethylindole
NSC 24936
2,3-Dimethylindole
2,3-Dimethyl-1H-indole
2,3-DIMETHYLINDOLE TECHNICAL GRADE
2,3-二甲基吲哚
CAS Number
91-55-4
875-79-6
EC Number
202-076-2
MDL Number
MFCD00005617
Beilstein Number
116662
PubChem SID
162039454
24847431
PubChem CID
7053

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 17.578394  H Acceptors
H Donor LogD (pH = 5.5) 2.7849905 
LogD (pH = 7.4) 2.7849905  Log P 2.7849905 
Molar Refractivity 47.3354 cm3 Polarizability 19.183853 Å3
Polar Surface Area 15.79 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Melting Point
105-107 °C(lit.) expand Show data source
105-107°C expand Show data source
105-107°C expand Show data source
Boiling Point
285 °C(lit.) expand Show data source
285°C expand Show data source
285°C/750mm expand Show data source
Storage Warning
Harmful/Irritant/Light Sensitive/Air Sensitive/Keep Cold/Store under Argon expand Show data source
RTECS
NL7185000 expand Show data source
MSDS Link
Download expand Show data source
Download expand Show data source
German water hazard class
3 expand Show data source
TSCA Listed
expand Show data source
Personal Protective Equipment
Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter expand Show data source
Purity
≥97% expand Show data source
97% expand Show data source
Grade
TECHNICAL expand Show data source
Certificate of Analysis
Download expand Show data source
Empirical Formula (Hill Notation)
C10H11N expand Show data source

DETAILS

DETAILS

MP Biomedicals MP Biomedicals Sigma Aldrich Sigma Aldrich
MP Biomedicals - 05204060 external link
MP Biomedicals Rare Chemical collection
Sigma Aldrich - 120812 external link
Packaging
5, 25 g in glass bottle
Application
Reactant for preparation of:
• Bis(indolyl)methane derivatives 1
• Potent opioid receptor agonists2
• Photorefractive materials3
• Prodrugs of the cyclin-dependent kinase (CDK) inhibitor Alsterpaullone4
• Dopamine receptors 2/4 (D2/D4) antagonists5
• Useful azaspirocyclic building blocks6Reactant for:
• Baylis-Hillman reactions7
• Photosensitized Diels-Alder reactions8
• Photoinduced electron transfer reactions9

REFERENCES

REFERENCES

From Suppliers Google Scholar IconGoogle Scholar PubMed iconPubMed Google Books IconGoogle Books
  • • For a mechanistic study of the oxidation to 3-methylindole-2-carboxaldehyde by peroxydisulfate and peroxymonosulfate anions, see: J. Org. Chem., 58, 7469 (1993).
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PATENTS

PATENTS

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INTERNET

INTERNET

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