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875-79-6 molecular structure
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1,2-dimethyl-1H-indole

ChemBase ID: 70059
Molecular Formular: C10H11N
Molecular Mass: 145.20104
Monoisotopic Mass: 145.08914936
SMILES and InChIs

SMILES:
n1(c(cc2ccccc12)C)C
Canonical SMILES:
Cn1c(C)cc2c1cccc2
InChI:
InChI=1S/C10H11N/c1-8-7-9-5-3-4-6-10(9)11(8)2/h3-7H,1-2H3
InChIKey:
BJMUOUXGBFNLSN-UHFFFAOYSA-N

Cite this record

CBID:70059 http://www.chembase.cn/molecule-70059.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
1,2-dimethyl-1H-indole
IUPAC Traditional name
1,2-dimethylindole
Synonyms
1,2-Dimethyl-1H-indole
NSC 62087
1,2-Dimethylindole
1,2-Dimethylindole
1,2-二甲基吲哚
CAS Number
875-79-6
EC Number
212-877-9
MDL Number
MFCD00005802
PubChem SID
24893507
162035784
PubChem CID
13408

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 2.4952452  LogD (pH = 7.4) 2.4952452 
Log P 2.4952452  Molar Refractivity 47.1909 cm3
Polarizability 19.180647 Å3 Polar Surface Area 4.93 Å2
Rotatable Bonds Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Melting Point
55-58 °C(lit.) expand Show data source
55-58°C expand Show data source
Flash Point
113 °C expand Show data source
235.4 °F expand Show data source
Partition Coefficient
2.961 expand Show data source
Storage Warning
IRRITANT expand Show data source
MSDS Link
Download expand Show data source
Download expand Show data source
Download expand Show data source
German water hazard class
3 expand Show data source
TSCA Listed
false expand Show data source
Personal Protective Equipment
Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter expand Show data source
Purity
95+% expand Show data source
99% 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 - 05209563 external link
MP Biomedicals Rare Chemical collection
Sigma Aldrich - D165603 external link
Packaging
5, 25 g in glass bottle
Application

• Building block for preparation of 3-functionalized indoles1
• Building block for preparation carbazoles2
• Building block for preparation of cyanoindoles3
• Reactant for preparation of trifluoromethylindoles4
• Reactant for preparation of potent antihyperlipidemic agents5
• Building block in iso-Nazarov or Nazarov cyclizations6
• Reactant for preparation of GSK-3β inhibitors7
• Building block for preparation of carboxyindoles8
• Reactant for preparation of plant growth promoters
• Reactant for preparation of tryptophan derivatives9

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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