Basic information
- CAS
16459-47-5- Standard SMILES
Cc1cc(N)n(-c2ccc([N+](=O)[O-])cc2)n1- InChIKey
TVXCGEBTCKIPNH-UHFFFAOYSA-N- Molecular formula
- C10H10N4O2
- Average molar mass
- 218.21 g/mol
- Monoisotopic mass
- 218.08037557
Names & identifiers
- Preferred name
- 3-Methyl-1-(4-nitrophenyl)-1H-pyrazol-5-amine
- IUPAC
- 5-methyl-2-(4-nitrophenyl)pyrazol-3-amine
- English name
- 5-Methyl-2-(4-nitrophenyl)-2H-pyrazol-3-ylamine
- Molecular formula
- C10H10N4O2
- Molecular weight
- 218.21
Names & synonyms
16459-47-53-methyl-1-(4-nitrophenyl)-1H-pyrazol-5-amineDTXSID60354894RefChem:280616DTXCID303059545-Methyl-2-(4-nitrophenyl)-2H-pyrazol-3-ylamine5-methyl-2-(4-nitrophenyl)pyrazol-3-amineMFCD002334731H-Pyrazol-5-amine, 3-methyl-1-(4-nitrophenyl)-MLS001033907CHEMBL1385246SCHEMBL11328079
Show more names
5-methyl-2-(4-nitrophenyl)-3-pyrazolamine5-AMINO-3-METHYL-1-(P-NITROPHENYL)PYRAZOLEJR-13905, 3-Methyl-1-(4-nitrophenyl)-1H-pyrazol-5-amine, 97%
HMS2722B04STK161788AKOS000117889FS-5756SMR000385748DB-043595CS-0307686ST51014527
Database identifiers
- CAS
16459-47-5- PubChem CID
- 786267
- DTXSID
DTXSID60354894- ChEMBL
CHEMBL1385246- EC Number
- 670-621-5
- Nikkaji
- J957.010A
Properties
Computed structural properties
- XLogP
- 1.8
- Topological polar surface area
- 89.7 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 4
- Rotatable bonds
- 1
- Heavy atoms
- 16
- Formal charge
- 0
- Complexity
- 260
Experimental & physicochemical properties
Solubility27.7 [ug/mL] (The mean of the results at pH 7.4)
Physicochemical properties
- Boiling point
- 421.6 · 421.6±35.0 °C(Predicted)
- Density
- 1.42 · 1.42±0.1 g/cm3(Predicted)
- pka
- 2.95 · 2.95±0.10(Predicted)
- form
- solid
- InChI
- 1S/C10H10N4O2/c1-7-6-10(11)13(12-7)8-2-4-9(5-3-8)14(15)16/h2-6H,11H2,1H3
- InChIKey
- TVXCGEBTCKIPNH-UHFFFAOYSA-N
- SMILES
- Cc1cc(N)n(n1)-c2ccc(cc2)[N+]([O-])=O
- CAS DataBase Reference
- 16459 · 16459-47-5(CAS DataBase Reference)
- UNSPSC Code
- 12352116 · 12352116
- NACRES
- 21 · NA.21
- Symbol(GHS)
- 7 · GHS07
- Signal word
- Warning
- Hazard statements
- 302 · H302
- Precautionary statements
- 301 · P301+P312+P330
- Hazard Codes
- Xn
- Risk Statements
- 22 · 22
- WGK Germany
- 3 · 3
- Storage Class
- 11 · 11 - Combustible Solids
- Hazard Classifications
- 4 Oral · Acute Tox. 4 Oral
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 (100%): 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)
The GHS information provided by 1 company from 1 notification to the ECHA C&L Inventory.
Hazard information
Hazard Classes and CategoriesAcute Tox. 4 (100%)
Safety data
- wgk
- 3
- risk_code
- 22
- Signal word
- Warning
- Symbol(GHS)
- GHS07
- hazard_code
- Xn
- Storage Class
- 11 - Combustible Solids
- Hazard statements
- H302
- Hazard Classifications
- Acute Tox. 4 Oral
- Precautionary statements
- P301+P312+P330
Chemistry & industry
Suppliers15 total
Career Henan Chemica Co+86-0371-86658258 +86-13203830695 · [email protected]
武汉凯威斯科技有限公司86-027-67849912 · [email protected]
梯希爱（上海）化工贸易有限公司021-61109150 · [email protected]
陕西麟邦实业有限公司17709134430 · [email protected]
凯试（上海）科技有限公司021-50135380 · [email protected]
上海药禾平生物医药科技有限公司57540919 13120888836 · [email protected]
厦门盈融达化工有限公司+86-0592-6210733 · [email protected]
江苏艾康生物医药研发有限公司025-58859352 17714375163 · [email protected]
Alchem Pharmtech,Inc.8485655694 · [email protected]
北京百灵威科技有限公司18210857532 18210857532 · [email protected]
烟台盛凯伦化学科技有限公司开发区第一分公司13356901049 · [email protected]
DAYANG CHEM (HANGZHOU) CO.,LTD+86-88938639 +86-17705817739 · [email protected]
武汉万鉴生物科技有限公司13277087647 · [email protected]
北京海特乐思克科技有限公司15210893940; 15116916250 · [email protected]
上海信旗医药科技有限公司+86-21-54098501 · [email protected]
Related reactions
0 records
No reaction records under the current filter.
Compound notes
Loading…