Basic information
- CAS
1077-94-7- Standard SMILES
O=C(O)c1n[nH]c2ccc(Br)cc12- InChIKey
AMJVXOOGGBPVCZ-UHFFFAOYSA-N- Molecular formula
- C8H5BrN2O2
- Average molar mass
- 241.04 g/mol
- Monoisotopic mass
- 239.9534395
Names & identifiers
- Preferred name
- 5-bromo-1H-indazole-3-carboxylic Acid
- IUPAC
- 5-bromo-1H-indazole-3-carboxylic acid
- English name
- 5-Bromo-1H-indazole-3-carboxylic acid
- Molecular formula
- C8H5BrN2O2
- Molecular weight
- 241.04
Names & synonyms
5-bromo-1H-indazole-3-carboxylic Acid1077-94-7DTXSID40428123RefChem:301461DTXCID40378957688-155-65-Bromoindazole-3-carboxylic acid5-Bromo-1H-indazole-3-carboxylicacidMFCD056639795-Bromo-2h-indazole-3-carboxylic acidSCHEMBL2606152877674-45-6
Show more names
5-BroMo-1H-indazole-3-car...5-Bromo-3-carboxy-1H-indazole5-BROMO-3-INDAZOLECARBOXYLIC ACID5-broMo-1H-indazol-3-carboxylic acid5-bromobenzopyrazole-3-carboxylic acid
1H-Indazole-3-carboxylic acid, 5-bromo-SCHEMBL28906233AMJVXOOGGBPVCZ-UHFFFAOYSA-NSBB067597STK894295AKOS005144151CS-W019742FS-2930
Database identifiers
- CAS
1077-94-7- PubChem CID
- 7157358
- DTXSID
DTXSID40428123- EC Number
- 688-155-6
- Nikkaji
- J2.435.635C
Properties
Computed structural properties
- XLogP
- 2.1
- Topological polar surface area
- 66 Ų
- Hydrogen bond donors
- 2
- Hydrogen bond acceptors
- 3
- Rotatable bonds
- 1
- Heavy atoms
- 13
- Formal charge
- 0
- Complexity
- 224
Physicochemical properties
- Melting point
- 289 · 289-292°C
- Boiling point
- 493.4 · 493.4±25.0 °C(Predicted)
- Density
- 1.946 · 1.946±0.06 g/cm3(Predicted)
- storage temp.
- 2 · 2-8°C
- pka
- 2.81 · 2.81±0.30(Predicted)
- form
- solid
- color
- Off-white
- InChI
- InChI=1S/C8H5BrN2O2/c9-4-1-2-6-5(3-4)7(8(12)13)11-10-6/h1-3H,(H,10,11)(H,12,13)
- InChIKey
- AMJVXOOGGBPVCZ-UHFFFAOYSA-N
- SMILES
- N1C2=C(C=C(Br)C=C2)C(C(O)=O)=N1
- CAS DataBase Reference
- 1077 · 1077-94-7(CAS DataBase Reference)
- Symbol(GHS)
- 7 · GHS07
- Signal word
- Warning
- Hazard statements
- 335 · H335-H319-H302+H312+H332
- Precautionary statements
- 271 · P271-P261-P280
- Hazard Codes
Safety & regulation
Safety information is for reference only and does not replace the supplier’s Safety Data Sheet (SDS), applicable regulations, or professional assessment.
GHS classification
GHS Classification
Warning
H302 (75%): 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 4 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 (75%)
Safety data
- hs_code
- 2933998090
- risk_code
- 22
- Signal word
- Warning
- Symbol(GHS)
- GHS07
- hazard_code
- Xi,Xn
- hazard_note
- Irritant
- safety_code
- 22-26-36/37/39
- Hazard statements
- H335-H319-H302+H312+H332
- Precautionary statements
- P271-P261-P280
Chemistry & industry
Applications
Uses5-Bromo-1H-indazole-3-carboxylic acid an important chemical product. It is mainly used as a raw material in chemical synthesis for the preparation of other compounds. Its derivative 5-Bromo-1H-indazole-3-carboxylic acid ethyl ester can be used as a protein kinase inhibitor, which can be used for the treatment and prevention of diseases.
Upstream & downstream products
Upstream raw materials
Downstream products
Suppliers100 total
上海阿拉丁生化科技股份有限公司400-6206333 13167063860 · [email protected]
上海凌富药物研究有限公司+86(21)5895 0110 19945755304 · [email protected]
南京翔睿科技有限公司021-021-00000000 15715199582
宁波季诺化学品有限公司0574-87314919 057487319282 · [email protected]
T&W GROUP021-61551611 13296011611 · [email protected]
Dayang Chem (Hangzhou) Co.,Ltd.+86-0571-88938639 17705817739 · [email protected]
Related reactions
12 records
Compound notes
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