Basic information
- CAS
139755-99-0- Standard SMILES
CCCc1cc(C(=O)O)n(C)n1- InChIKey
KOABFSONXOOIIH-UHFFFAOYSA-N- Molecular formula
- C8H12N2O2
- Average molar mass
- 168.19 g/mol
- Monoisotopic mass
- 168.08987763
Names & identifiers
- Preferred name
- 1-methyl-3-propyl-1H-pyrazole-5-carboxylic acid
- IUPAC
- 1-methyl-3-propylpyrazole-5-carboxylic acid
- English name
- 1-Methyl-3-propylpyrazole-5-carboxylic acid
- Molecular formula
- C8H12N2O2
- Molecular weight
- 168.19
Names & synonyms
139755-99-01-Methyl-3-propyl-1H-pyrazole-5-carboxylic acidDTXSID10343157RefChem:76284DTXCID70294237834-280-82-Methyl-5-propyl-2H-pyrazole-3-carboxylic acid1-methyl-3-propylpyrazole-5-carboxylic acidMFCD021697032-methyl-5-propylpyrazole-3-carboxylic acid1H-Pyrazole-5-carboxylic acid, 1-methyl-3-propyl-Sildenafil Impurity 57
Show more names
TIMTEC-BB SBB010494CHEMBRDG-BB 4402460ASINEX-REAG BAS 02107705Methisosildenafil Impurity 142-methyl-5-propyl-3-pyrazolecarboxylate1-Methyl-3-propyl-1H-pyrazole-5-carboxylicaci
Sildenafil Impurity 371-Methyl-3-propyl-5-pyrazole carboxylic acid1-Methyl-3-propyl-5-pyrazolecarboxylic AcidChemDiv2_002308SCHEMBL7272-methyl-5-propyl-pyrazole-3-carboxylic acidHMS1375I20STK662684
Database identifiers
- CAS
139755-99-0- PubChem CID
- 587797
Properties
Computed structural properties
- XLogP
- 1.3
- Topological polar surface area
- 55.1 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 3
- Rotatable bonds
- 3
- Heavy atoms
- 12
- Formal charge
- 0
- Complexity
- 172
Physicochemical properties
- Melting point
- 150 · 150-154 °C
- Boiling point
- 330.3 · 330.3±30.0 °C(Predicted)
- Density
- 1.19 · 1.19±0.1 g/cm3(Predicted)
- storage temp.
- Sealed in dry,Room Temperature
- solubility
- Chloroform (Sightly), Methanol (Slightly)
- form
- Solid
- pka
- 3.1 · 3.10±0.25(Predicted)
- color
- Off-White to Pale Beige
- CAS DataBase Reference
- 139755 · 139755-99-0(CAS DataBase Reference)
- Symbol(GHS)
- 5 · GHS05,GHS07
- Signal word
- Warning
- Hazard statements
- 290 · H290-H302-H314
- Precautionary statements
- 264 b-P270-P271-P280-P304+P340-P305+P351+P338-P310-P330-P331-P363-P390-P402-P403+P233-P406b-P501c · P264b-P270-P271-P280-P304+P340-P305+P351+P338-P310-P330-P331-P363-P390-P402-P403+P233-P406b-P501c
- Risk Statements
- 20 · 20/21/22
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, 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
- hs_code
- 29331990
- risk_code
- 20/21/22
- Signal word
- Warning
- Symbol(GHS)
- GHS05,GHS07
- safety_code
- 3/9-24/25-36/37
- hazard_class
- IRRITANT
- Hazard statements
- H290-H302-H314
- Precautionary statements
- P264b-P270-P271-P280-P304+P340-P305+P351+P338-P310-P330-P331-P363-P390-P402-P403+P233-P406b-P501c
Chemistry & industry
Applications
UsesIntermediate in the production of Sildenafil and respective analogs.
Upstream & downstream products
Upstream raw materials
Downstream products
Suppliers100 total
上海凌富药物研究有限公司+86(21)5895 0110 19945755304 · [email protected]
湖北威德利化学试剂有限公司186-02735115 18062128043 · [email protected]
济南百隆化学有限公司[email protected] · [email protected]
武汉敬康恩生物医药科技有限公司13720134139 086-15871494362 13720134139 · [email protected]
毕佳索（上海毕得医药科技股份有限公司）
Related reactions
8 records
Compound notes
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