methyl 1H-indazole-3-carboxylate (HCID 657476)

Overview

1H-indazole-3-carboxylic acid methyl ester is a member of indazoles.

Names & identifiers

Preferred name: methyl 1H-indazole-3-carboxylate
IUPAC: methyl 1H-indazole-3-carboxylate
English name: 1H-indazole-3-carboxylic acid methyl ester
Molecular formula: C9H8N2O2
Molecular weight: 176.17

Names & synonyms

methyl 1H-indazole-3-carboxylate43120-28-1DTXSID20349685RefChem:353495DTXCID60300755694-545-71H-Indazole-3-carboxylic acid methyl ester1H-Indazole-3-carboxylic acid, methyl esterINDAZOLE-3-CARBOXYLIC ACID METHYL ESTERMFCD01138133methyl1H-indazole-3-carboxylateSMR000038274

Show more names

TIMTEC-BB SBB009999Lonidamine Impurity 1Methyl 1H-indazole-3-carb...Methyl 3-indole-3-carboxylateMETHYL INDAZOLYL-3-CARBOXYLATE1h-indazole-3-methyl carboxylate

MLS000037996methyl-1H-indazole-3-carboxylateAKOS003239708AKOS017259738SS-46393-INDAZOLECARBOXYLIC ACID METHYL ESTERmethyl indazole-3-carboxylate1H-Indazole-3-carboxylic acid methyl ester;Methyl 1H-indazole-3-carboxylate;Methyl indazolyl-3-carboxylate

Database identifiers

CAS: 43120-28-1
PubChem CID: 657476
DTXSID: DTXSID20349685
ChEMBL: CHEMBL1558246
ChEBI: CHEBI:119835
EC Number: 694-545-7
Nikkaji: J782.362B

Properties

Computed structural properties

XLogP: 1.7
Topological polar surface area: 55 Å²
Hydrogen bond donors: 1
Hydrogen bond acceptors: 3
Rotatable bonds: 2
Heavy atoms: 13
Formal charge: 0
Complexity: 208

Physicochemical properties

Melting point: 162 · 162-163℃
Boiling point: 345.2 · 345.2±15.0 °C(Predicted)
Density: 1.324 · 1.324
storage temp.: Sealed in dry,Room Temperature
solubility: Chloroform (Slightly), Methanol (Slightly)
form: Solid
pka: 11.93 · 11.93±0.40(Predicted)
color: White to Off-White
InChI: 1S/C9H8N2O2/c1-13-9(12)8-6-4-2-3-5-7(6)10-11-8/h2-5H,1H3,(H,10,11)
InChIKey: KWTCVAHCQGKXAZ-UHFFFAOYSA-N
SMILES: COC(=O)c1n[nH]c2ccccc12
UNSPSC Code: 12352100 · 12352100
NACRES: 22 · NA.22
Symbol(GHS): 7 · GHS07
Signal word: Warning
Hazard statements: 302 · H302-H315-H319-H332-H335
Precautionary statements: 261 · P261-P280-P305+P351+P338
Hazard Codes: Xn
Risk Statements: 22 · 22
WGK Germany: 3 · 3
HS Code: 2933998090 · 2933998090
Storage Class: 13 · 13 - Non Combustible Solids
Hazard Classifications: 4 Oral · Acute Tox. 4 Oral

Safety & regulation

GHS classification

GHS Classification · 4 items

Warning

H302 (97.6%): Harmful if swallowed [Warning Acute toxicity, oral]

P264, P270, P301+P317, P330, and P501 (click each P-code to see the statement)

Aggregated GHS information provided per 41 reports by companies from 3 notifications to the ECHA C&L Inventory.

Hazard information

Hazard Classes and CategoriesAcute Tox. 4 (97.6%)

Safety data

wgk: 3
hs_code: 2933998090
risk_code: 22
Signal word: Warning
Symbol(GHS): GHS07
hazard_code: Xn
Storage Class: 13 - Non Combustible Solids
Hazard statements: H302-H315-H319-H332-H335
Hazard Classifications: Acute Tox. 4 Oral
Precautionary statements: P261-P280-P305+P351+P338

Chemistry & industry

Applications · 1 item

UsesIndazole-3-carboxylic Acid Methyl Ester has potential as application of N-benzoylindazole derivatives and analogues as inhibitors of human neutrophil elastase. Also used in the preparation of indazole-pyridine based protain kinase/Akt inhibitors.