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5654-92-2 molecular structure
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dimethyl({1H-pyrrolo[2,3-b]pyridin-3-ylmethyl})amine

ChemBase ID: 61547
Molecular Formular: C10H13N3
Molecular Mass: 175.23032
Monoisotopic Mass: 175.11094743
SMILES and InChIs

SMILES:
c1(c[nH]c2c1cccn2)CN(C)C
Canonical SMILES:
CN(Cc1c[nH]c2c1cccn2)C
InChI:
InChI=1S/C10H13N3/c1-13(2)7-8-6-12-10-9(8)4-3-5-11-10/h3-6H,7H2,1-2H3,(H,11,12)
InChIKey:
RFLCFQLBXWLHKX-UHFFFAOYSA-N

Cite this record

CBID:61547 http://www.chembase.cn/molecule-61547.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
dimethyl({1H-pyrrolo[2,3-b]pyridin-3-ylmethyl})amine
IUPAC Traditional name
dimethyl({1H-pyrrolo[2,3-b]pyridin-3-ylmethyl})amine
Synonyms
dimethyl({1H-pyrrolo[2,3-b]pyridin-3-ylmethyl})amine
7-Azagramine
3-(Dimethylaminomethyl)-1H-pyrrolo[2,3-b]pyridine
Dimethyl-(1H-pyrrolo[2,3-b]-3-pyridinylmethyl)amine
3-(Dimethylaminomethyl)-7-azaindole
N,N-Dimethyl-1H-pyrrolo[2,3-b]pyridine-3-methanamine
3-(Dimethylaminomethyl)-7-azaindole
3-[(Dimethylamino)methyl]-1H-Pyrrolo[2,3-b]pyridine
7-Azagramine
N,N-Dimethyl-1-(1H-pyrrolo[2,3-b]pyridin-3-yl)-methanamine
3-(二甲氨基甲基)-1H-吡咯并[2,3-b]吡啶
二甲基-(1H-吡咯并[2,3-b]-3-吡啶基甲基)胺
3-(二甲氨基甲基)-7-氮杂吲哚
CAS Number
5654-92-2
MDL Number
MFCD01580034
PubChem SID
162027288
PubChem CID
5383549

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 15.169474  H Acceptors
H Donor LogD (pH = 5.5) -2.1413832 
LogD (pH = 7.4) -0.67278266  Log P 1.1631942 
Molar Refractivity 53.4829 cm3 Polarizability 21.052633 Å3
Polar Surface Area 31.92 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Solubility
Dichloromethane expand Show data source
Ethyl Acetate expand Show data source
Methanol expand Show data source
Apperance
Yellow Solid expand Show data source
Melting Point
144-149 °C expand Show data source
152-157°C expand Show data source
158 - 159 °C expand Show data source
Storage Condition
-20°C Freezer expand Show data source
Storage Warning
IRRITANT expand Show data source
European Hazard Symbols
Harmful Harmful (Xn) 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
Risk Statements
22-37/38-41 expand Show data source
Safety Statements
26-36/37/39 expand Show data source
TSCA Listed
false expand Show data source
GHS Pictograms
GHS05 expand Show data source
GHS07 expand Show data source
GHS Signal Word
Danger expand Show data source
GHS Hazard statements
H302-H315-H318-H335 expand Show data source
GHS Precautionary statements
P261-P280-P305 + P351 + P338 expand Show data source
Personal Protective Equipment
dust mask type N95 (US), Eyeshields, Gloves expand Show data source
Purity
>97% expand Show data source
97% expand Show data source
Certificate of Analysis
Download expand Show data source
Empirical Formula (Hill Notation)
C10H13N3 expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich TRC TRC
Sigma Aldrich - 696846 external link
Packaging
1, 5 g in glass bottle
Toronto Research Chemicals - A797500 external link
7-Azaindole derivative

REFERENCES

REFERENCES

From Suppliers Google Scholar IconGoogle Scholar PubMed iconPubMed Google Books IconGoogle Books
  • • Showell, G., et al.: Bioorg. Med. Chem., 6, 1 (1998)
  • • Huang, Y., et al.: Bioorg. Med. Chem. Lett., 11, 1375 (1998)
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PATENTS

PATENTS

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INTERNET

INTERNET

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