4-Methoxy-1H-indole-2-carboxylic acid

HCID 907248

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Basic information

CAS: 103260-65-7
Standard SMILES: COc1cccc2[nH]c(C(=O)O)cc12
InChIKey: ZZAVIQXQBBOHBB-UHFFFAOYSA-N
Molecular formula: C10H9NO3
Average molar mass: 191.18 g/mol
Monoisotopic mass: 191.05824315

Names & identifiers

Preferred name: 4-Methoxy-1H-indole-2-carboxylic acid
IUPAC: 4-methoxy-1H-indole-2-carboxylic acid
English name: 4-Methoxy-1H-indole-2-carboxylic acid
Molecular formula: C10H9NO3
Molecular weight: 191.18

Names & synonyms

103260-65-74-Methoxy-1H-indole-2-carboxylic acidDTXSID10358640RefChem:293739DTXCID90309695676-162-74-methoxyindole-2-carboxylic acid4-Methoxy-indole-2-carboxylic acidMFCD026644584-methoxy-2-indolecarboxylic acidF2137-00084-Methoxyindole-2carboxylic acid

Show more names

AKOS JY2082663IFLAB-BB F2137-00084-Methoxyindole-2-CarboxylicAcid99%4-Methoxy-1H-indol-2-carboxylic acid4-Methoxyindole-2-carboxylic acid, 97+%4-methoxy-1H-indole-2-carboxylic acid - [M71775]

1H-Indole-2-carboxylic acid, 4-methoxy-Oprea1_296432SCHEMBL913914SCHEMBL29414307SMSSF-0045405SBB013568STK723957AKOS000275113

Database identifiers

CAS: 103260-65-7
PubChem CID: 907248
DTXSID: DTXSID10358640
EC Number: 676-162-7

Properties

Computed structural properties

XLogP: 1.9
Topological polar surface area: 62.3 Å²
Hydrogen bond donors: 2
Hydrogen bond acceptors: 3
Rotatable bonds: 2
Heavy atoms: 14
Formal charge: 0
Complexity: 231

Physicochemical properties

Melting point: 234 · 234-235 °C
Boiling point: 447.6 · 447.6±25.0 °C(Predicted)
Density: 1.381 · 1.381±0.06 g/cm3(Predicted)
storage temp.: Keep in dark place,Inert atmosphere,Room temperature
form: solid
pka: 4.52 · 4.52±0.30(Predicted)
color: Yellow
InChI: InChI=1S/C10H9NO3/c1-14-9-4-2-3-7-6(9)5-8(11-7)10(12)13/h2-5,11H,1H3,(H,12,13)
InChIKey: ZZAVIQXQBBOHBB-UHFFFAOYSA-N
SMILES: N1C2=C(C(OC)=CC=C2)C=C1C(O)=O
CAS DataBase Reference: 103260 · 103260-65-7(CAS DataBase Reference)
UNSPSC Code: 12352106 · 12352106
Symbol(GHS): 7 · GHS07
Signal word: Warning
Hazard statements: 302 · H302+H312+H332-H315-H319
Precautionary statements: 501 · P501-P261-P270-P271-P264-P280-P337+P313-P305+P351+P338-P362+P364-P332+P313-P301+P312+P330-P302+P352+P312-P304+P340+P312
Hazard Codes: Xi
Risk Statements: 36 · 36/37/38
Safety Statements: 26 · 26-36/37/39
HazardClass: IRRITANT
HS Code: 2933998090 · 2933998090

Safety & regulation

GHS classification

GHS Classification · 5 items

Warning

H302 (33.3%): Harmful if swallowed [Warning Acute toxicity, oral]；H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation]；H319 (100%): Causes serious eye irritation [Warning Serious eye damage/eye irritation]；H335 (100%): May cause respiratory irritation [Warning Specific target organ toxicity, single exposure; Respiratory tract irritation]

P261, P264, P264+P265, P270, P271, P280, P301+P317, P302+P352, P304+P340, P305+P351+P338, P319, P321, P330, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501 (click each P-code to see the statement)

Aggregated GHS information provided per 3 reports by companies from 3 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 CategoriesAcute Tox. 4 (33.3%)；Skin Irrit. 2 (100%)；Eye Irrit. 2 (100%)；STOT SE 3 (100%)

Safety data

hs_code: 2933998090
risk_code: 36/37/38
Signal word: Warning
Symbol(GHS): GHS07
hazard_code: Xi
safety_code: 26-36/37/39
hazard_class: IRRITANT
Hazard statements: H302+H312+H332-H315-H319
Precautionary statements: P501-P261-P270-P271-P264-P280-P337+P313-P305+P351+P338-P362+P364-P332+P313-P301+P312+P330-P302+P352+P312-P304+P340+P312

Chemistry & industry

Applications

Uses4-Methoxy-1H-indole-2-carboxylic acid can be used as a precursor to prepare 4-methoxy-1H-indole-2-carboxamide via treatment with thionyl chloride in dry tetrahydrofuran, followed by reaction with ammonia[6].