CAS RN: 171009-07-7
CCT 018159
Product Availability
Choose a grade to view its available package options.
5 package records4 with current stock2 grade groups
| Batch No. | Package | Availability | Lead Time | Inquiry |
|---|---|---|---|---|
| Batchno.20250211 | 10mg / 25mg / 50mg | Out of stock | 8-10 business days | Inquiry |
- Product code: starshine_CAS171009-07-7
- Purity/Analytical Methods: >99.0%
171009-07-7 / 4-[4-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-methyl-1H-pyrazol-3-yl]-6-ethylbenzene-1,3-diol
Basic Information
CAS
171009-07-7
Multi CAS
No
Molecular Formula
C20H20N2O4
Molecular Weight
352.400000
Exact Mass
352.142307
SMILES
CCC1=CC(=C(C=C1O)O)C2=NNC(=C2C3=CC4=C(C=C3)OCCO4)C
InChI
InChI=1S/C20H20N2O4/c1-3-12-8-14(16(24)10-15(12)23)20-19(11(2)21-22-20)13-4-5-17-18(9-13)26-7-6-25-17/h4-5,8-10,23-24H,3,6-7H2,1-2H3,(H,21,22)
InChIKey
OWPMENVYXDJDOW-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
26
Aromatic heavy atom count
17
Fraction Csp3
0.25
Rotatable bonds
3
H-bond acceptors
5
H-bond donors
3
Molar refractivity
97.89
TPSA
87.6
LogP / Solubility
WLOGP
3.8
MLOGP
3.36
XLogP3
3.7
Consensus LogP
3.62
Log S (ESOL)
-4.7
Class (ESOL)
Slightly soluble
Log S (Ali)
-5.19
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-5.46
Class (SILICOS-IT)
Slightly soluble
ADME
GI absorption
High
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
Yes
Log Kp (skin permeation)
-2.17
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
3
Safety & Transport
Pictogram(s)
Irritant
Signal
Warning
GHS Hazard Statements
H302 (100%): Harmful if swallowed [Warning Acute toxicity, oral]
H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation]
H319 (100%): Causes serious eye irritation [Warning Serious eye damage/eye irritation]
Precautionary Statement Codes
P264, P264+P265, P270, P280, P301+P317, P302+P352, P305+P351+P338, P321, P330, P332+P317, P337+P317, P362+P364, and P501
Customers Also Viewed
-
1-tosyl-3-bromo-azepan-4-one
- CAS RN: 171009-43-1
- Product Code: starshine_CAS171009-43-1
- Purity/Analytical method: >99.0%
-
-
-
(R)-DIPHENYLALANINOL
- CAS RN: 171037-01-7
- Product Code: starshine_CAS171037-01-7
- Purity/Analytical method: >99.0%
-
C6 DIHYDROCERAMIDE
- CAS RN: 171039-13-7
- Product Code: starshine_CAS171039-13-7
- Purity/Analytical method: >99.0%
-
3-(3-Methoxyphenyl)cyclohexanone
- CAS RN: 171046-93-8
- Product Code: starshine_CAS171046-93-8
- Purity/Analytical method: >99.0%
