Basic information
- CAS
70315-70-7- Standard SMILES
O=[N+]([O-])c1ccc2c(I)[nH]nc2c1- InChIKey
GZCGNGLOCQEDMT-UHFFFAOYSA-N- Molecular formula
- C7H4IN3O2
- Average molar mass
- 289.03 g/mol
- Monoisotopic mass
- 288.93482437
Names & identifiers
- Preferred name
- 3-Iodo-6-nitroindazole
- IUPAC
- 3-iodo-6-nitro-2H-indazole
- English name
- 3-Iodo-6-nitroindazole
- Molecular formula
- C7H4IN3O2
- Molecular weight
- 289.03
Names & synonyms
3-Iodo-6-nitroindazoleRefChem:502727804-008-23-IODO-6-NITRO-1H-INDAZOLE70315-70-73-iodo-6-nitro-2H-indazoleMFCD077816521H-INDAZOLE, 3-IODO-6-NITRO-SCHEMBL1176140DTXSID30499680CS-W010008GS-3910
Show more names
3-Iodo-6-nitroindazolAxitinib Intermediate3-LODO-6-NITROINDAZOLEAxitinib Intermediate 13-Iodo-6-nitro-1H-indazole ,97%
SY0466213-Iodo-6-nitro-1H-indazole, AldrichCPR3-Iodo-6-nitro (1H)indazoleBCP13975Axitinib Impurity N29A9280WDA65D3BCXSCHEMBL29395331
Database identifiers
- CAS
70315-70-7- PubChem CID
- 12475306
- DTXSID
DTXSID30499680- UNII
- WDA65D3BCX
- EC Number
- 804-008-2
Properties
Computed structural properties
- XLogP
- 2.1
- Topological polar surface area
- 74.5 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 3
- Rotatable bonds
- 0
- Heavy atoms
- 13
- Formal charge
- 0
- Complexity
- 220
Physicochemical properties
- Melting point
- 259 · 259-261 °C
- Boiling point
- 458 · 458.0±25.0 °C(Predicted)
- Density
- 2.24 · 2.24
- storage temp.
- 2 · under inert gas (nitrogen or Argon) at 2–8 °C
- form
- powder to crystal
- pka
- 9.12 · 9.12±0.40(Predicted)
- color
- Light yellow to Yellow to Orange
- InChI
- InChI=1S/C7H4IN3O2/c8-7-5-2-1-4(11(12)13)3-6(5)9-10-7/h1-3H,(H,9,10)
- InChIKey
- GZCGNGLOCQEDMT-UHFFFAOYSA-N
- SMILES
- N1C2=C(C=CC([N+]([O-])=O)=C2)C(I)=N1
- UNSPSC Code
- 12352200 · 12352200
- NACRES
- 21 · NA.21
- Symbol(GHS)
- 7 · GHS07
- Signal word
- Warning
- Hazard statements
- 302 · H302+H312+H332-H315-H319
- Precautionary statements
- 501 · P501-P261-P270-P271-P264-P280-P337+P313-P305+P351+P338-P362+P364-P332+P313-P301+P312+P330-P302+P352+P312-P304+P340+P312
Safety & regulation
GHS classification
GHS Classification
Warning
H302 (100%): 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 40 reports by companies from 3 notifications to the ECHA C&L Inventory.
Hazard information
Hazard Classes and CategoriesAcute Tox. 4 (100%)
Safety data
- wgk
- 3
- hs_code
- 29339900
- risk_code
- 22-60
- Signal word
- Warning
- Symbol(GHS)
- GHS07
- hazard_code
- Xn
- safety_code
- 53-22-36/37/39-45
- Storage Class
- 11 - Combustible Solids
- Hazard statements
- H302+H312+H332-H315-H319
- Hazard Classifications
- Acute Tox. 4 Oral
- Precautionary statements
- P501-P261-P270-P271-P264-P280-P337+P313-P305+P351+P338-P362+P364-P332+P313-P301+P312+P330-P302+P352+P312-P304+P340+P312
Chemistry & industry
Applications
Uses3-Iodo-6-nitroindazole is used as an intermediate in the synthesis of axitinib [6].
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]
苏州启航生物科技有限公司18151111370 · [email protected]
上海皓竹医药科技有限公司18912729622 · [email protected]
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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