Basic information
- CAS
6645-69-8- Standard SMILES
O=C(O)Cn1cc([N+](=O)[O-])cn1- InChIKey
KUJDGSFHKVQDQL-UHFFFAOYSA-N- Molecular formula
- C5H5N3O4
- Average molar mass
- 171.11 g/mol
- Monoisotopic mass
- 171.02800564
Names & identifiers
- Preferred name
- 2-(4-nitro-1H-pyrazol-1-yl)acetic acid
- IUPAC
- 2-(4-nitropyrazol-1-yl)acetic acid
- English name
- (4-Nitro-pyrazol-1-yl)-acetic acid
- Molecular formula
- C5H5N3O4
- Molecular weight
- 171.11
Names & synonyms
2-(4-nitro-1h-pyrazol-1-yl)acetic acidRefChem:458208863-330-16645-69-8(4-nitro-1H-pyrazol-1-yl)acetic acid(4-Nitro-pyrazol-1-yl)-acetic acid2-(4-nitropyrazol-1-yl)acetic acidMFCD002969331H-Pyrazole-1-acetic acid, 4-nitro-2-(4-nitropyrazolyl)acetic acid4-Nitro-1-pyrazolylacetic acid(4-Nitropyrazol-1-yl)acetic acid
Show more names
AKOS B000219AKOS PAO-0916CHEMBRDG-BB 5913009ART-CHEM-BB B000219TIMTEC-BB SBB0001662-(4-nitro-1-pyrazolyl)acetic acid
BAS 07030935Oprea1_4109044-nitropyrazole-1-acetic acidSCHEMBL2011250DTXSID30361631ALBB-000216BBL015813SBB000166
Database identifiers
- CAS
6645-69-8- PubChem CID
- 1283477
- DTXSID
DTXSID30361631- EC Number
- 863-330-1
Properties
Computed structural properties
- XLogP
- -0.2
- Topological polar surface area
- 101 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 5
- Rotatable bonds
- 2
- Heavy atoms
- 12
- Formal charge
- 0
- Complexity
- 201
Physicochemical properties
- Boiling point
- 416.4 · 416.4±25.0 °C(Predicted)
- Density
- 1.71 · 1.71±0.1 g/cm3(Predicted)
- storage temp.
- 2 · 2-8°C
- pka
- 3.33 · 3.33±0.10(Predicted)
- Appearance
- White to light yellow Solid
- Symbol(GHS)
- 7 · GHS07
- Signal word
- Warning
- Hazard statements
- 315 · H315-H319
- Precautionary statements
- 264 · P264-P280-P302+P352-P337+P313-P305+P351+P338-P362+P364-P332+P313
- Hazard Codes
- Xi
- HazardClass
- IRRITANT
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
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)
The GHS information provided by 1 company from 1 notification to the ECHA C&L Inventory.
Hazard information
Hazard Classes and CategoriesSkin Irrit. 2 (100%)
Safety data
- Signal word
- Warning
- Symbol(GHS)
- GHS07
- hazard_code
- Xi
- hazard_class
- IRRITANT
- Hazard statements
- H315-H319
- Precautionary statements
- P264-P280-P302+P352-P337+P313-P305+P351+P338-P362+P364-P332+P313
Chemistry & industry
Applications
Uses(4-Nitro-1H-pyrazol-1-yl)acetic Acid is used in pharmacological study of effects of C-nitropyrazoles and C-nitroazoles on ocular blood flow and retinal function recovery after ischemic insult.
Upstream & downstream products
Upstream raw materials
Downstream products
Suppliers21 total
上海毕得医药科技股份有限公司400-1647117 13681763483 · [email protected]
Henan Rane Chemical Co., Ltd.+86-18738066252 · [email protected]
安耐吉化学&3A（安徽泽升科技有限公司）021-58432009 400-005-6266 · [email protected]
成都添福瑞生物科技有限公司18030648795 18030648795 · [email protected]
上海药禾平生物医药科技有限公司57540919 13120888836 · [email protected]
Related reactions
9 records
Compound notes
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