5-Bromo-1H-indole-2-carboxylic acid (HCID 252137)

Names & identifiers

Preferred name: 5-Bromo-1H-indole-2-carboxylic acid
IUPAC: 5-bromo-1H-indole-2-carboxylic acid
English name: 5-Bromoindole-2-carboxylic acid
Molecular formula: C9H6BrNO2
Molecular weight: 240.05

Names & synonyms

5-Bromo-1H-indole-2-carboxylic acidRefChem:532879805-759-95-Bromoindole-2-carboxylic acid7254-19-5MFCD000227051H-Indolecarboxylic acid, 5-bromo-AKOS000158641CS-W0075935-bromo-2-indolecarboxylic acidSY035588Z285234024

Show more names

NSC 73384AKOS JY2082545Orforglipron impurity 355-Bromo-2-carboxy-1H-indole5-Bromoindole-2-carboxylicAcid>5-Bromoindazole-2-carboxylic acid5-BroMo-1H-indol-2-carboxylic acid

NSC73384AM1164Oprea1_523989CHEMBL22435SCHEMBL3781965-bromo indole carboxylic acidorb2940171DTXSID60291139

Database identifiers

CAS: 7254-19-5
PubChem CID: 252137
DTXSID: DTXSID60291139
ChEMBL: CHEMBL22435
EC Number: 805-759-9
Nikkaji: J377.426K

Properties

Computed structural properties

XLogP: 3
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: 222

Physicochemical properties

Melting point: 287 · 287-288
Boiling point: 470.9 · 470.9±25.0 °C(Predicted)
Density: 1.838 · 1.838±0.06 g/cm3(Predicted)
storage temp.: -20 °C · -20°C
pka: 4.25 · 4.25±0.30(Predicted)
form: Solid
color: White to Light yellow to Light orange
InChI: InChI=1S/C9H6BrNO2/c10-6-1-2-7-5(3-6)4-8(11-7)9(12)13/h1-4,11H,(H,12,13)
InChIKey: YAULOOYNCJDPPU-UHFFFAOYSA-N
SMILES: N1C2=C(C=C(Br)C=C2)C=C1C(O)=O
CAS DataBase Reference: 7254 · 7254-19-5(CAS DataBase Reference)
UNSPSC Code: 12352100 · 12352100
NACRES: 22 · NA.22
Symbol(GHS): 7 · GHS07
Signal word: Warning
Hazard statements: 335 · H335-H315-H319
Precautionary statements: 264 · P264-P280-P302+P352+P332+P313+P362+P364-P305+P351+P338+P337+P313-P261-P280a-P304+P340-P305+P351+P338-P405-P501a
PPE: 95 · Eyeshields, Gloves, type N95 (US)
Hazard Codes: Xi
Risk Statements: 36 · 36/37/38
Safety Statements: 26 · 26-37/39-36/37/39
WGK Germany: 3 · 3
HazardClass: IRRITANT
HS Code: 29339980 · 29339980
Storage Class: 11 · 11 - Combustible Solids

Safety & regulation

GHS classification

GHS Classification · 4 items

Warning

H302 (50%): 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 6 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 (50%)

Safety data

PPE: Eyeshields, Gloves, type N95 (US)
wgk: 3
hs_code: 29339980
risk_code: 36/37/38
Signal word: Warning
Symbol(GHS): GHS07
hazard_code: Xi
safety_code: 26-37/39-36/37/39
hazard_class: IRRITANT
Storage Class: 11 - Combustible Solids
Hazard statements: H335-H315-H319
Precautionary statements: P264-P280-P302+P352+P332+P313+P362+P364-P305+P351+P338+P337+P313-P261-P280a-P304+P340-P305+P351+P338-P405-P501a

Chemistry & industry

Applications · 1 item

UsesReactant involved in studies of biologically active molecules including: Discovery of indole inhibitors of MMP-13 for treatment of arthritic diseases Synthesis of indolyl ethanones as indoleamine 2,3-dioxygenase inhibitors cis-Diaminocyclohexane derivatives prepared for use as factor Xa inhibitors Synthesis of tubulin polymerization inhibitors and cancer cell growth inhibitors Preparation of dual PPARγ/δ agonists Synthesis of chemical probes to examine the role of hFPRL1 receptor in inflammation