5-methyl-1H-indole-2-carboxylic acid

HCID 259188

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Basic information

CAS: 10241-97-1
Standard SMILES: Cc1ccc2[nH]c(C(=O)O)cc2c1
InChIKey: DAITVOCMWPNFTL-UHFFFAOYSA-N
Molecular formula: C10H9NO2
Average molar mass: 175.18 g/mol
Monoisotopic mass: 175.06332853

Names & identifiers

Preferred name: 5-methyl-1H-indole-2-carboxylic acid
IUPAC: 5-methyl-1H-indole-2-carboxylic acid
English name: 5-METHYLINDOLE-2-CARBOXYLIC ACID
Molecular formula: C10H9NO2
Molecular weight: 175.18

Names & synonyms

5-Methyl-1H-indole-2-carboxylic acidDAITVOCMWPNFTL-UHFFFAOYSA-DTXSID20293351RefChem:536907DTXCID90244491680-894-2InChI=1/C10H9NO2/c1-6-2-3-8-7(4-6)5-9(11-8)10(12)13/h2-5,11H,1H3,(H,12,13)10241-97-15-Methylindole-2-carboxylic acid1H-Indole-2-carboxylic acid, 5-methyl-MFCD000471665-Methyl-2-indolecarboxylic acid

Show more names

5-Me-ICANSC 88873AKOS JY20834395-Methylindole-2-carboxyllic Acid5-METHYLINDOLE-2-CARBOXYLIC ACID (5MeI2CA)5-Methylindole-2-carboxylic acid≥ 98% (HPLC)

NSC88873CHEMBL23328SCHEMBL704614BDBM50009123NSC-88873CS-W007370NCGC00338875-01SY031705

Database identifiers

CAS: 10241-97-1
PubChem CID: 259188
DTXSID: DTXSID20293351
ChEMBL: CHEMBL23328
EC Number: 680-894-2
Nikkaji: J236.359C

Properties

Computed structural properties

XLogP: 2.7
Topological polar surface area: 53.1 Å²
Hydrogen bond donors: 2
Hydrogen bond acceptors: 2
Rotatable bonds: 1
Heavy atoms: 13
Formal charge: 0
Complexity: 217

Physicochemical properties

Melting point: 236 · 236-238°C (dec.)
Boiling point: 236 °C · 236 °C(Press: 4.0 Torr)
Density: 1.34 · 1.340±0.06 g/cm3(Predicted)
storage temp.: Keep in dark place,Sealed in dry,Room Temperature
pka: 4.48 · 4.48±0.30(Predicted)
Appearance: Off-white to light brown Solid
Water Solubility: Soluble in ethanol (50 mg/ml). Insoluble in water.
BRN: 144055 · 144055
InChI: InChI=1S/C10H9NO2/c1-6-2-3-8-7(4-6)5-9(11-8)10(12)13/h2-5,11H,1H3,(H,12,13)
InChIKey: DAITVOCMWPNFTL-UHFFFAOYSA-N
SMILES: N1C2=C(C=C(C)C=C2)C=C1C(O)=O
CAS DataBase Reference: 10241 · 10241-97-1(CAS DataBase Reference)
UNSPSC Code: 12352100 · 12352100
NACRES: 22 · NA.22
Symbol(GHS): 7 · GHS07
Signal word: Warning
Hazard statements: 315 · H315-H319-H335
Precautionary statements: 261 · P261-P280a-P304+P340-P305+P351+P338-P405-P501a
Risk Statements: 36 · 36/37/38
Safety Statements: 26 · 26-36
WGK Germany: 3 · 3
HS Code: 2933998090 · 2933998090
Storage Class: 13 · 13 - Non Combustible Solids

Safety & regulation

GHS classification

GHS Classification · 4 items

Warning

H315 (100%): Causes skin irritation [Warning Skin corrosion/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 7 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 CategoriesSkin Irrit. 2 (100%)

Safety data

wgk: 3
hs_code: 2933998090
risk_code: 36/37/38
Signal word: Warning
Symbol(GHS): GHS07
safety_code: 26-36
Storage Class: 13 - Non Combustible Solids
Hazard statements: H315-H319-H335
Precautionary statements: P261-P280a-P304+P340-P305+P351+P338-P405-P501a

Chemistry & industry

Applications · 1 item

Uses5-Methylindole-2-carboxylic acid is a compound used in the synthesis of Pin1 inhibitors as potential antitumor agents. reactant in preparation of Pin1 inhibitors as potential antitumor agents reactant in preparation of non-imidazole human histamine H4 receptor antagonists