CAS RN: 186390-74-9
2-(2-(HYDROXYMETHYL)-5-NITROPHENYL)-ETHANOL
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.20250515 | 100mg / 250mg / 1g | Out of stock | 8-10 business days | Inquiry |
- Product code: starshine_CAS186390-74-9
- Purity/Analytical Methods: >99.0%
186390-74-9 / 2-[2-(hydroxymethyl)-5-nitrophenyl]ethanol
Basic Information
CAS
186390-74-9
Multi CAS
No
Molecular Formula
C9H11NO4
Molecular Weight
197.190000
Exact Mass
197.068808
SMILES
C1=CC(=C(C=C1[N+](=O)[O-])CCO)CO
InChI
InChI=1S/C9H11NO4/c11-4-3-7-5-9(10(13)14)2-1-8(7)6-12/h1-2,5,11-12H,3-4,6H2
InChIKey
SYBKBPXOVQYFFA-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
14
Aromatic heavy atom count
6
Fraction Csp3
0.33
Rotatable bonds
4
H-bond acceptors
4
H-bond donors
2
Molar refractivity
49.81
TPSA
83.6
LogP / Solubility
WLOGP
0.62
MLOGP
0.55
XLogP3
0.4
Consensus LogP
0.52
Log S (ESOL)
-1.51
Class (ESOL)
Soluble
Log S (Ali)
-1.63
Class (Ali)
Soluble
Log S (SILICOS-IT)
-1.94
Class (SILICOS-IT)
Soluble
ADME
GI absorption
High
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-3.48
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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