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19727-83-4 molecular structure
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6-nitro-2,3-dihydro-1H-indole

ChemBase ID: 10245
Molecular Formular: C8H8N2O2
Molecular Mass: 164.16132
Monoisotopic Mass: 164.05857751
SMILES and InChIs

SMILES:
O=[N+]([O-])c1cc2c(cc1)CCN2
Canonical SMILES:
[O-][N+](=O)c1ccc2c(c1)NCC2
InChI:
InChI=1S/C8H8N2O2/c11-10(12)7-2-1-6-3-4-9-8(6)5-7/h1-2,5,9H,3-4H2
InChIKey:
LTNYDSMDSLOMSM-UHFFFAOYSA-N

Cite this record

CBID:10245 http://www.chembase.cn/molecule-10245.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
6-nitro-2,3-dihydro-1H-indole
IUPAC Traditional name
6-nitro-2,3-dihydro-1H-indole
Synonyms
2,3-Dihydro-6-nitro-(1H)-indole
6-Nitro-2,3-dihydroindole
NSC 80658
6-Nitroindoline
6-nitroindoline
6-硝基吲哚啉
6-硝基二氢吲哚
CAS Number
19727-83-4
EC Number
243-257-6
MDL Number
MFCD00005710
Beilstein Number
156434
PubChem SID
160973552
24897527
PubChem CID
29757

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 19.732073  H Acceptors
H Donor LogD (pH = 5.5) 1.4249697 
LogD (pH = 7.4) 1.425885  Log P 1.4258966 
Molar Refractivity 45.8819 cm3 Polarizability 16.231565 Å3
Polar Surface Area 55.17 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Melting Point
63 - 65°C expand Show data source
65-67°C expand Show data source
66-70°C expand Show data source
67-69 °C(lit.) expand Show data source
Hydrophobicity(logP)
2.167 expand Show data source
Storage Warning
Irritant expand Show data source
RTECS
NM1950000 expand Show data source
European Hazard Symbols
X expand Show data source
Irritant Irritant (Xi) 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
Risk Statements
20/21/22-68 expand Show data source
36/37/38 expand Show data source
Safety Statements
26-37/39 expand Show data source
36/37 expand Show data source
TSCA Listed
false expand Show data source
expand Show data source
GHS Pictograms
GHS06 expand Show data source
GHS07 expand Show data source
GHS08 expand Show data source
GHS Signal Word
Warning expand Show data source
GHS Hazard statements
H301-H311-H332-H341 expand Show data source
H315-H319-H335 expand Show data source
GHS Precautionary statements
P261-P301+P310-P361-P302+P352-P405-P501A expand Show data source
P261-P305 + P351 + P338 expand Show data source
Personal Protective Equipment
dust mask type N95 (US), Eyeshields, Gloves expand Show data source
Purity
95% expand Show data source
97% expand Show data source
98% expand Show data source
98+% expand Show data source
Empirical Formula (Hill Notation)
C8H8N2O2 expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich
Sigma Aldrich - N17734 external link
Packaging
5 g in glass bottle
Application

• Reactant for preparation of 2-[(2,3-Dihydro-1H-indol-1-yl)methyl]melatonin analogs as novel MT2-selective melatonin receptor antagonists1
• Reactant for synthesis of isoindigo and azaisoindigo glycosides as anticancer agents2
• Reactant for preparation of arylfurancarboxamides with Nav1.8 voltage-gated Na channel blocking/analgesic activities3
• Reactant for preparation of bicyclic benzamides as 5-HT1 receptor agonists4
• Reactant for preparation of antiarrhythmic benzopyrans5
• Reactant for preparation of 5-HT2C/2B receptor antagonists6

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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