1H-indole-6-carboxylic acid

HCID 595230CAS 1670-82-2

Basic information

Standard SMILES
O=C(O)c1ccc2cc[nH]c2c1
InChIKey
GHTDODSYDCPOCW-UHFFFAOYSA-N
Molecular formula
C9H7NO2
Average molar mass
161.16 g/mol

Names & identifiers

Preferred name
1H-indole-6-carboxylic acid
IUPAC
1H-indole-6-carboxylic acid
English name
Indole-6-carboxylic acid
Molecular formula
C9H7NO2
Molecular weight
161.16

Names & synonyms

1H-Indole-6-carboxylic acid1670-82-2RefChem:438763605-464-3Indole-6-carboxylic acid6-carboxyindole6-Indolecarboxylic acid261352-47-0MFCD002104416-carboxy-1H-indole1H-INDOLE-6-CARBOXYLICACID, RADICAL ION(1+) (9CI)CHEMBL1229732
Show more names
RARECHEM AL BO 0290RARECHEM AL BE 1265TIMTEC-BB SBB000134Indole-6-methyl acidLABOTEST-BB LT00441293Indole-6-carboylic acid
Indole-6-carboxylic acid, 97%HMS1530P11HY-W015420AC-3144SB10578F2158-0225MLS0000396331F1

Database identifiers

CAS
1670-82-2
PubChem CID
595230
ChEMBL
CHEMBL1229732
EC Number
605-464-3
Nikkaji
J1.253.220B

Properties

Computed structural properties

XLogP
2.1
Topological polar surface area
53.1 Ų
Hydrogen bond donors
2
Hydrogen bond acceptors
2
Rotatable bonds
1
Heavy atoms
12

Physicochemical properties

Melting point
249 · 249-253 °C(lit.)
Boiling point
287.44 °C · 287.44°C (rough estimate)
Density
1.248 · 1.2480 (rough estimate)
refractive index
1.505 · 1.5050 (estimate)
storage temp.
Keep in dark place,Sealed in dry,Room Temperature
pka
4.44 · 4.44±0.30(Predicted)

Safety & regulation

GHS classification

GHS Classification · 5 items

This chemical does not meet GHS hazard criteria for 9.1% (1 of 11) of reports.

Warning

H302 (36.4%): Harmful if swallowed [Warning Acute toxicity, oral]

P261, P264, P264+P265, P270, P271, P280, P301+P317, P302+P352, P304+P340, P305+P351+P338, P317, 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 11 reports by companies from 8 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

Hazard information

Hazard Classes and CategoriesAcute Tox. 4 (36.4%)

Safety data

wgk
3
hs_code
29339900
risk_code
36/37/38-21/22-20/21/22-51-36-22
Signal word
Warning
Symbol(GHS)
GHS07
hazard_code
Xn,Xi

Chemistry & industry

Applications · 3 items

Uses• ;Reactant for preparation of D-glutamic acid-based inhibitors of E. coli MurD ligase1• ;Reactant for preparation of indolylindazoles and indolylpyrazolopyridines as interleukin-2 inducible T cell kinase inhibitors2• ;Reactant for preparation of amide conjugates with ketoprofen, as inhibitors of Gli1-mediated transcription in Hedgehog pathway3• ;Reactant for preparation of piperazine-bisamide analogs as human growth hormone secretagogue receptor antagonists for treatment of obesity4• ;Reactant for preparation of pyridinyl carboxylates via esterification with chlorohyd

UsesReactant for preparation of D-glutamic acid-based inhibitors of E. coli MurD ligaseReactant for preparation of indolylindazoles and indolylpyrazolopyridines as interleukin-2 inducible T cell kinase inhibitorsReactant for preparation of amide conjugates with ketoprofen, as inhibitors of Gli1-mediated transcription in Hedgehog pathwayReactant for preparation of piperazine-bisamide analogs as human growth hormone secretagogue receptor antagonists for treatment of obesityReactant for preparation of pyridinyl carboxylates via esterification with chlorohydroxypyridine as SARS-CoV 3CL proinhibitorsReactant for preparation of (indolecarbonyl)-D-phenylglycinamide amides as factor Xa inhibitors

UsesReactant for preparation of D-glutamic acid-based inhibitors of E. coli MurD ligase Reactant for preparation of indolylindazoles and indolylpyrazolopyridines as interleukin-2 inducible T cell kinase inhibitors Reactant for preparation of amide conju

Suppliers50 total

国药集团化学试剂有限公司86-21-63210123 · [email protected]
梯希爱(上海)化成工业发展有限公司021-67121386 · [email protected]
上海阿拉丁生化科技股份有限公司400-6206333 13167063860 · [email protected]
爱斯特(成都)生物制药股份有限公司+86-28-85122536 85324413 · [email protected]
韶远科技(上海)有限公司021-50795510 4000665055 · [email protected]

Related reactions

194 records

Linked notes

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