CAS 10601-19-1 5-Methoxyindole-3-carbaldehyde (HCID 82758)

Substructure search Find similar structures

Basic information

CAS: 10601-19-1
Standard SMILES: COc1ccc2[nH]cc(C=O)c2c1
InChIKey: TUWARWGEOHQXCO-UHFFFAOYSA-N
Molecular formula: C10H9NO2
Average molar mass: 175.18 g/mol
Monoisotopic mass: 175.06332853

Names & identifiers

Preferred name: 5-Methoxyindole-3-carbaldehyde
IUPAC: 5-methoxy-1H-indole-3-carbaldehyde
English name: 5-Methoxyindole-3-carboxaldehyde
Molecular formula: C10H9NO2
Molecular weight: 175.18

Names & synonyms

5-Methoxyindole-3-carbaldehydeRefChem:53673110601-19-15-Methoxyindole-3-carboxaldehyde5-Methoxy-1H-indole-3-carbaldehyde3-Formyl-5-methoxyindole5-METHOXYINDOLE-3-CARBOXYALDEHYDE5-Methoxy-indol-3-aldehydeMFCD000056231H-Indole-3-carboxaldehyde, 5-methoxy-5-Methoxyindole-3-aldehyde5-methoxy-1h-indole-3-carboxaldehyde

Show more names

NSC34544NSC 34544NSC-34544NSC 521754AKOS JY2083388

63C50ZW2D0NSC-5217545-methoxy-3-formylindoleUNII-63C50ZW2D0EINECS 234-220-5NSC5217545-Methoxy-3-indolealdehydeCambridge id 5190808

Database identifiers

CAS: 10601-19-1
PubChem CID: 82758
DTXSID: DTXSID70147471
ChEMBL: CHEMBL1417263
ChEBI: CHEBI:177034
UNII: 63C50ZW2D0
EC Number: 234-220-5
Nikkaji: J227.022F

Properties

Computed structural properties

XLogP: 1.7
Topological polar surface area: 42.1 Å²
Hydrogen bond donors: 1
Hydrogen bond acceptors: 2
Rotatable bonds: 2
Heavy atoms: 13
Formal charge: 0
Complexity: 195

Physicochemical properties

Melting point: 179 · 179-183 °C (lit.)
Boiling point: 306.47 °C · 306.47°C (rough estimate)
Density: 1.1999 · 1.1999 (rough estimate)
refractive index: 1.506 · 1.5060 (estimate)
storage temp.: Keep in dark place,Sealed in dry,Room Temperature
form: Crystalline Powder or Needles
pka: 15.21 · 15.21±0.30(Predicted)
color: Yellow to beige
Water Solubility: insoluble
Sensitive: Air Sensitive
BRN: 132769 · 132769
InChI: 1S/C10H9NO2/c1-13-8-2-3-10-9(4-8)7(6-12)5-11-10/h2-6,11H,1H3
InChIKey: TUWARWGEOHQXCO-UHFFFAOYSA-N
SMILES: COc1ccc2[nH]cc(C=O)c2c1
CAS DataBase Reference: 10601 · 10601-19-1(CAS DataBase Reference)

Safety & regulation

GHS classification

GHS Classification · 5 items

Warning

H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation]；H319 (100%): Causes serious eye irritation [Warning Serious eye damage/eye irritation]；H335 (97.9%): May cause respiratory irritation [Warning Specific target organ toxicity, single exposure; Respiratory tract irritation]

P261, P264, P264+P265, P271, P280, P302+P352, P304+P340, P305+P351+P338, P319, P321, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501 (click each P-code to see the statement)

Aggregated GHS information provided per 48 reports by companies from 7 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.；Information may vary between notifications depending on impurities, additives, and other factors. The percentage value in parenthesis indicates the notified classification ratio from companies that provide hazard codes. Only hazard codes with percentage values above 10% are shown. For more detailed information, please visit ECHA C&L website.

Hazard information

Hazard Classes and CategoriesSkin Irrit. 2 (100%)；Eye Irrit. 2 (100%)；STOT SE 3 (97.9%)

Safety data

wgk: 3
hs_code: 29339900
risk_code: 36/37/38
Signal word: Warning
Symbol(GHS): GHS07
hazard_code: Xi
safety_code: 24/25-26
hazard_class: IRRITANT, AIR SENSITIVE
Storage Class: 11 - Combustible Solids
target organs: Respiratory system
Hazard statements: H315-H319-H335

Chemistry & industry

Applications · 2 items

Usesreactant in synthesis of tryptophan dioxygenase inhibitors as potential anticancer immunomodulators 1 reactant in preparation of inhibitor of the C-terminal domain of RNA polymerase II reactant in preparation of imidazopyridines and imidazobenzothiazoles 2 reactant in preparation of fluorescent neuroactive probes for brain imaging 3 reactant in preparation of antibacterial agents 4 reactant in synthesis of antiandrogens.

Usesreactant in synthesis of tryptophan dioxygenase inhibitors as potential anticancer immunomodulatorsreactant in preparation of inhibitor of the C-terminal domain of RNA polymerase IIreactant in preparation of imidazopyridines and imidazobenzothiazolesreactant in preparation of fluorescent neuroactive probes for brain imagingreactant in preparation of antibacterial agentsreactant in synthesis of antiandrogens