CAS RN: 119-17-5
3-(3-Methyl-5-oxo-4,5-dihydro-1H-pyrazol-1-yl)benzenesulfonic Acid
- Product code: SSC-019224
Historical Factory Record
Historical Supply Reference
This product has historical factory records. Recorded pack sizes and purity can be used as a supply reference, while project-specific availability is confirmed by inquiry.
- Pack sizes on record: 5g
- Available purity: ＞95%
- Inventory rows with stock: 0
- Bulk packaging: confirmed by inquiry
Reference Pack Sizes
Reference pack sizes are shown below. Final availability, packaging and delivery schedule are confirmed by inquiry.
| Pack Size | Recorded Purity | Available Qty | Ship From | Inquiry |
|---|---|---|---|---|
| 5g | ＞95% | 0 Out of Stock | Shanghai | Inquiry |
119-17-5 / 3-(3-methyl-5-oxo-4H-pyrazol-1-yl)benzenesulfonic acid
3-(3-methyl-5-oxo-4,5-dihydro-1h-pyrazol-1-yl)benzenesulfonic acid | Benzenesulfonic acid, 3-(4,5-dihydro-3-methyl-5-oxo-1H-pyrazol-1-yl)- | DTXSID0044785
Basic Information
CAS
119-17-5
Multi CAS
Yes
Molecular Formula
C10H10N2O4S
Molecular Weight
254.260000
Exact Mass
254.036128
SMILES
CC1=NN(C(=O)C1)C2=CC(=CC=C2)S(=O)(=O)O
InChI
InChI=1S/C10H10N2O4S/c1-7-5-10(13)12(11-7)8-3-2-4-9(6-8)17(14,15)16/h2-4,6H,5H2,1H3,(H,14,15,16)
InChIKey
VEMGKBUHUTYHHA-UHFFFAOYSA-N
Synonyms
3-(3-methyl-5-oxo-4,5-dihydro-1h-pyrazol-1-yl)benzenesulfonic acid
Benzenesulfonic acid, 3-(4,5-dihydro-3-methyl-5-oxo-1H-pyrazol-1-yl)-
DTXSID0044785
6761OLY7MK
DTXCID8024785
Computed Properties
Structural Parameters
Heavy atom count
17
Aromatic heavy atom count
6
Fraction Csp3
0.2
Rotatable bonds
2
H-bond acceptors
4
H-bond donors
1
Molar refractivity
61.47
TPSA
87.04
LogP / Solubility
WLOGP
1.05
MLOGP
0.93
Consensus LogP
0.66
Log S (ESOL)
-2.2
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.4
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.42
Class (SILICOS-IT)
Moderately soluble
ADME
GI absorption
High
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-3.53
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
Yes
Synthetic Accessibility
1.5
Safety & Transport
Pictogram(s)
Irritant
Signal
Warning
GHS Hazard Statements
H317 (25.5%): May cause an allergic skin reaction [Warning Sensitization, Skin]
Precautionary Statement Codes
P261, P272, P280, P302+P352, P321, P333+P317, P362+P364, and P501
