CAS RN: 7545-71-3
2-ISOPROPYL-6-NITROPHENOL
Product Availability
Choose a grade to view its available package options.
1 package records0 with current stock1 grade group
| Batch No. | Package | Availability | Lead Time | Inquiry |
|---|---|---|---|---|
| Batchno.20251012 | 1g | Out of stock | 8-10 business days | Inquiry |
- Product code: starshine_CAS7545-71-3
- Purity/Analytical Methods: >99.0%
7545-71-3 / 2-nitro-6-propan-2-ylphenol
Basic Information
CAS
7545-71-3
Multi CAS
Yes
Molecular Formula
C9H11NO3
Molecular Weight
181.190000
Exact Mass
181.073893
InChI
InChI=1S/C9H11NO3/c1-6(2)7-4-3-5-8(9(7)11)10(12)13/h3-6,11H,1-2H3
InChIKey
RRFSVDKJKYCCEK-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
13
Aromatic heavy atom count
6
Fraction Csp3
0.33
Rotatable bonds
2
H-bond acceptors
3
H-bond donors
1
Molar refractivity
48.85
TPSA
63.37
LogP / Solubility
WLOGP
2.42
MLOGP
2.13
XLogP3
3.1
Consensus LogP
2.55
Log S (ESOL)
-2.7
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.8
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-3.09
Class (SILICOS-IT)
Poorly soluble
ADME
GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-2.1
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
No
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
1.5
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