![CAS 157831-66-8 4-Chloro-2-[(dimethylamino)methyl]-6-nitrophenol molecular structure](https://starshinechemical.com/wp-content/uploads/2022/03/157831-66-8.png)
CAS RN: 157831-66-8
4-Chloro-2-[(dimethylamino)methyl]-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.20250401 | 250mg / 1g | Out of stock | 15 business days | Inquiry |
- Product code: LINC929307
157831-66-8 / 4-chloro-2-[(dimethylamino)methyl]-6-nitrophenol
Basic Information
CAS
157831-66-8
Multi CAS
No
Molecular Formula
C9H11ClN2O3
Molecular Weight
230.650000
Exact Mass
230.045820
SMILES
CN(C)CC1=C(C(=CC(=C1)Cl)[N+](=O)[O-])O
InChI
InChI=1S/C9H11ClN2O3/c1-11(2)5-6-3-7(10)4-8(9(6)13)12(14)15/h3-4,13H,5H2,1-2H3
InChIKey
GSOSHVBIPSPJLB-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
15
Aromatic heavy atom count
6
Fraction Csp3
0.33
Rotatable bonds
3
H-bond acceptors
4
H-bond donors
1
Molar refractivity
57.16
TPSA
66.61
LogP / Solubility
WLOGP
2.02
MLOGP
1.78
XLogP3
2.4
Consensus LogP
2.07
Log S (ESOL)
-2.64
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.91
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-3.19
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)
-2.7
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
PAINS alerts
1
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
1.5
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