1H-Indole, 1-methyl-5-nitro-

HCID 147322

Notes Reactions

Substructure search Find similar structures

Basic information

CAS: 29906-67-0
Standard SMILES: Cn1ccc2cc([N+](=O)[O-])ccc21
InChIKey: PXBQSCHRKSBGKV-UHFFFAOYSA-N
Molecular formula: C9H8N2O2
Average molar mass: 176.17 g/mol
Monoisotopic mass: 176.0585775

Names & identifiers

Preferred name: 1H-Indole, 1-methyl-5-nitro-
IUPAC: 1-methyl-5-nitroindole
English name: 1-METHYL-5-NITRO-1H-INDOLE
Molecular formula: C9H8N2O2
Molecular weight: 176.17

Names & synonyms

1-Methyl-5-nitro-1H-indole29906-67-01H-Indole, 1-methyl-5-nitro-DTXSID50184021RefChem:238705DTXCID601065121-methyl-5-nitroindoleMFCD077728411-methyl-5-nitro-indoleSCHEMBL1098394CS-W021357SB36454

Show more names

1-Methyl-5-nitro-1H-indole ,97%

SY0316251-Methyl -5-Nitro Indole1-Methyl-5-nitroindole; 5-Nitro-1-methylindole; N-Methyl-5-nitroindoleAMY24391A820102CHEMBL165528SCHEMBL4851086AKOS006286587

Database identifiers

CAS: 29906-67-0
PubChem CID: 147322
DTXSID: DTXSID50184021
ChEMBL: CHEMBL165528
Nikkaji: J861.406G

Properties

Computed structural properties

XLogP: 1.2
Topological polar surface area: 50.8 Å²
Hydrogen bond donors: 0
Hydrogen bond acceptors: 2
Rotatable bonds: 0
Heavy atoms: 13
Formal charge: 0
Complexity: 214

Physicochemical properties

Melting point: 167 °C · 167 °C
Boiling point: 339.2 · 339.2±15.0 °C(Predicted)
Density: 1.29 · 1.29±0.1 g/cm3(Predicted)
storage temp.: 2 · 2-8°C
solubility: Chloroform (Slightly), DMSO (Slightly)
form: Solid
color: Dark Yellow to Very Dark Yellow
InChI: InChI=1S/C9H8N2O2/c1-10-5-4-7-6-8(11(12)13)2-3-9(7)10/h2-6H,1H3
InChIKey: PXBQSCHRKSBGKV-UHFFFAOYSA-N
SMILES: N1(C)C2=C(C=C([N+]([O-])=O)C=C2)C=C1
Symbol(GHS): 7 · GHS07
Signal word: Warning
Hazard statements: 315 · H315-H319-H335
Precautionary statements: 271 · P271-P280-P260
Risk Statements: 22 · 22-41
Safety Statements: 26 · 26-39
HazardClass: IRRITANT
HS Code: 29349990 · 29349990

Safety & regulation

Safety data

hs_code: 29349990
risk_code: 22-41
Signal word: Warning
Symbol(GHS): GHS07
safety_code: 26-39
hazard_class: IRRITANT
Hazard statements: H315-H319-H335
Precautionary statements: P271-P280-P260

Chemistry & industry

Applications

Uses1-Methyl-5-nitro-1H-indole is used as a reagent in the synthesis of the antiasthmatic drug Zafirlukast (Z125000).

Upstream & downstream products

Upstream raw materials

5-Nitroindole Quinoline Ethanol Potassium hydroxide Acetone Ethyl pyruvate polyphosphoric acid Cupric oxide 4-Nitrophenylhydrazine Dichloromethane Iodomethane

Downstream products

1H-Indol-5-amine, 1-methyl-N-2-propen-1-yl-

Suppliers100 total

上海阿拉丁生化科技股份有限公司400-6206333 13167063860 · [email protected]

山东春雨精细化工有限责任公司13561220159 · [email protected]

上海艾澜医药有限公司021-58099609-8008 13816260319 · [email protected]

普善实业（陕西）有限公司029-81310890 18165209495 · [email protected]

宁波季诺化学品有限公司0574-87314919 057487319282 · [email protected]

Related reactions

14 records

New reaction record

HRID 114959 reaction equation

HRID 114959As reactantTraining data from https://doi.org/10.1039/C8SC04228D (2/10)

HRID 194171 reaction equation

HRID 194171As productTraining data from https://doi.org/10.1039/C8SC04228D (6/10)

HRID 210555 reaction equation

HRID 210555As productTraining data from https://doi.org/10.1039/C8SC04228D (6/10)

HRID 450039 reaction equation

HRID 450039As productuspto-grants-2013_07

HRID 450041 reaction equation

HRID 450041As reactantuspto-grants-2013_07

HRID 583923 reaction equation

HRID 583923As reactantuspto-grants-2005_08

HRID 813228 reaction equation

HRID 813228As reactantTest data from https://doi.org/10.1039/C8SC04228D

HRID 1059834 reaction equation

HRID 1059834As reactantuspto-grants-2003_02

Compound notes

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