Basic information
- CAS
700849-61-2- Standard SMILES
CCCc1cc(=O)n(-c2ccc(C(=O)O)cc2)[nH]1- InChIKey
WZYVGPOGJAMEHI-UHFFFAOYSA-N- Molecular formula
- C13H14N2O3
- Average molar mass
- 246.26 g/mol
- Monoisotopic mass
- 246.10044231
Names & identifiers
- Preferred name
- 4-(5-oxo-3-propyl-2,5-dihydro-1H-pyrazol-1-yl)benzoic acid
- IUPAC
- 4-(3-oxo-5-propyl-1H-pyrazol-2-yl)benzoic acid
- English name
- AKOS B029152
- Molecular formula
- C13H14N2O3
- Molecular weight
- 246.26
Names & synonyms
700849-61-24-(5-oxo-3-propyl-2,5-dihydro-1H-pyrazol-1-yl)benzoic acid4-(3-oxo-5-propyl-1H-pyrazol-2-yl)benzoic acid4-(5-oxo-3-propyl-2,5-dihydro-1H-pyrazol-1-yl)benzoicacid4-(5-oxo-3-propyl-3-pyrazolinyl)benzoic acidDTXSID20359623HMS1689K19MFCD05240104SBB023569STK350649AKOS000313140AKOS005159043
Show more names
AKOS B029152VITAS-BB TBB009868CHEMBRDG-BB 7726699ART-CHEM-BB B0291524-(5-OXO-3-PROPYL-2,5-DIHYDRO-PYRAZOL-1-YL)-BENZOIC ACIDBenzoic acid, 4-(2,5-dihydro-5-oxo-3-propyl-1H-pyrazol-1-yl)-4-(5-oxo-3-propyl-2,5-dihydro-1H-pyrazol-1-yl)benzoic acid(SALTDATA: FREE)
CCG-356639DB-184090CS-0240914ST45113040EN300-230571
Database identifiers
- CAS
700849-61-2
Properties
Computed structural properties
- XLogP
- 2.2
- Topological polar surface area
- 69.6 Ų
- Hydrogen bond donors
- 2
- Hydrogen bond acceptors
- 4
- Rotatable bonds
- 4
- Heavy atoms
- 18
- Formal charge
- 0
- Complexity
- 370
Physicochemical properties
- Boiling point
- 431 · 431.0±47.0 °C(Predicted)
- Density
- 1.266 · 1.266±0.06 g/cm3(Predicted)
- pka
- 4.28 · 4.28±0.10(Predicted)
- 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
Safety & regulation
Safety information is for reference only and does not replace the supplier’s Safety Data Sheet (SDS), applicable regulations, or professional assessment.
Safety data
- Signal word
- Warning
- Symbol(GHS)
- GHS07
- Hazard statements
- H315-H319
- Precautionary statements
- P264-P280-P302+P352-P337+P313-P305+P351+P338-P362+P364-P332+P313
Chemistry & industry
Suppliers3 total
杭州摩库生物医药科技有限公司+86-057181025280; +8617767106207 · [email protected]
常州合晶化工有限公司85528066 13775048983 · [email protected]
北京百灵威科技有限公司18210857532 18210857532 · [email protected]
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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