1H-Indazole-3-carboxylic acid, 1-methyl- (HCID 689105)

Names & identifiers

Preferred name: 1H-Indazole-3-carboxylic acid, 1-methyl-
IUPAC: 1-methylindazole-3-carboxylic acid
English name: 1-Methylindazole-3-carboxylic acid
Molecular formula: C9H8N2O2
Molecular weight: 176.17

Names & synonyms

50890-83-01-methyl-1H-indazole-3-carboxylic acid1H-Indazole-3-carboxylic acid, 1-methyl-3-CARBOXY-1-METHYLINDAZOLEF9P5J2E2BURefChem:438536626-233-31-Methylindazole-3-carboxylic acidGranisetron EP impurity DMFCD002725691-Methylindazole-3-carboxylic Acid (Granisetron Impurity D)Granisetron Impurity 15

Show more names

Granisetron Related CoMpound DAKOS BB-99793-DicyclohexylureaTIMTEC-BB SBB000193N'-DicyclohexylureaN-methylindazolic acid1-Methyl-indazole-3-acid

N-Methyl-indazole-3-carboxylic acid1-Methyl-1H-indazole-3-carboxylicacid1-Methyl-indazole-3-carboxylic acidGranisetron impurity DGranisetron intermediateUNII-F9P5J2E2BUAQ-358/41297702SCHEMBL496589

Database identifiers

CAS: 50890-83-0
PubChem CID: 689105
DTXSID: DTXSID10351050
UNII: F9P5J2E2BU
EC Number: 626-233-3
Nikkaji: J2.852.557E

Properties

Computed structural properties

XLogP: 1.4
Topological polar surface area: 55.1 Å²
Hydrogen bond donors: 1
Hydrogen bond acceptors: 3
Rotatable bonds: 1
Heavy atoms: 13
Formal charge: 0
Complexity: 220

Physicochemical properties

Melting point: 213 °C · 213 °C
Boiling point: 383.7 · 383.7±15.0 °C(Predicted)
Density: 1.35 · 1.35±0.1 g/cm3(Predicted)
storage temp.: Keep in dark place,Sealed in dry,Room Temperature
solubility: DMSO (Slightly), Methanol (Slightly)
pka: 3.14 · 3.14±0.10(Predicted)
form: Solid
color: White to Off White
Water Solubility: Insoluble in water. Soluble in DMSO and Methanol.
Major Application: pharmaceutical (small molecule)
InChI: InChI=1S/C9H8N2O2/c1-11-7-5-3-2-4-6(7)8(10-11)9(12)13/h2-5H,1H3,(H,12,13)
InChIKey: OVVDFORZEGKEJM-UHFFFAOYSA-N
SMILES: N1(C)C2=C(C=CC=C2)C(C(O)=O)=N1
CAS DataBase Reference: 50890 · 50890-83-0(CAS DataBase Reference)
FDA UNII: 9 P5J2E2BU · F9P5J2E2BU
UNSPSC Code: 41116107 · 41116107
NACRES: 24 · NA.24
Symbol(GHS): 7 · GHS07
Signal word: Warning
Hazard statements: 302 · H302-H319
Precautionary statements: 301 · P301+P312+P330-P305+P351+P338
Hazard Codes: Xn
Risk Statements: 22 · 22-36-36/37/38
Safety Statements: 26 · 26-36/37/39-22
WGK Germany: 3 · 3
Hazard Note: Harmful
HazardClass: IRRITANT
HS Code: 29339900 · 29339900
Storage Class: 11 · 11 - Combustible Solids
Hazard Classifications: 4 OralEye · Acute Tox. 4 OralEye Irrit. 2

Safety & regulation

GHS classification

GHS Classification · 4 items

Warning

H302 (87%): Harmful if swallowed [Warning Acute toxicity, oral]

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 46 reports by companies from 4 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

Hazard information

Hazard Classes and CategoriesAcute Tox. 4 (87%)

Safety data

wgk: 3
hs_code: 29339900
risk_code: 22-36-36/37/38
Signal word: Warning
Symbol(GHS): GHS07
hazard_code: Xn
hazard_note: Harmful
safety_code: 26-36/37/39-22
hazard_class: IRRITANT
Storage Class: 11 - Combustible Solids
Hazard statements: H302-H319
Hazard Classifications: Acute Tox. 4 OralEye Irrit. 2
Precautionary statements: P301+P312+P330-P305+P351+P338

Chemistry & industry

Applications

Uses1-Methylindazole-3-carboxylic acid is used as important raw material and intermediate used in organic Synthesis, pharmaceuticals, agrochemicals and dyestuff. It is also used as a pharmaceutical adjuvant, Granisetron Impurity D.

UsesGranisetron Impurity D.