Verified Factory Data
Supply Overview & Packaging Options
Packaging options, recorded purity, stock quantity and ship-from location below are generated from the current factory data table for this CAS.
- Pack sizes on record: 0.25g, 1g, 0.1g, 5g, 10g
- Available purity: ≥95%
- Inventory rows with stock: 5
- Bulk packaging: confirmed by inquiry
Available Pack Sizes & Stock
Specific stock quantities are shown below. Price is not displayed online and is confirmed by inquiry.
| Pack Size | Recorded Purity | Available Qty | Ship From | Inquiry |
|---|---|---|---|---|
| 0.25g | ≥95% | 4 In Stock | Hong Kong | Inquiry |
| 1g | ≥95% | 3 In Stock | Shenzhen | Inquiry |
| 0.1g | ≥95% | 2 In Stock | Beijing | Inquiry |
| 5g | ≥95% | 1 In Stock | Hong Kong | Inquiry |
| 10g | ≥95% | 1 In Stock | Shanghai | Inquiry |
2069250-63-9 / [3-(chloromethyl)-5-nitrophenyl]methanol
Basic Information
CAS
2069250-63-9
Multi CAS
No
Molecular Formula
C8H8ClNO3
Molecular Weight
201.610000
Exact Mass
201.019271
SMILES
C1=C(C=C(C=C1CCl)[N+](=O)[O-])CO
InChI
InChI=1S/C8H8ClNO3/c9-4-6-1-7(5-11)3-8(2-6)10(12)13/h1-3,11H,4-5H2
InChIKey
BFSSQCKPYXOGFN-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
13
Aromatic heavy atom count
6
Fraction Csp3
0.25
Rotatable bonds
3
H-bond acceptors
3
H-bond donors
1
Molar refractivity
48.58
TPSA
63.37
LogP / Solubility
WLOGP
1.83
MLOGP
1.61
XLogP3
1.3
Consensus LogP
1.58
Log S (ESOL)
-2.38
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.53
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.85
Class (SILICOS-IT)
Moderately 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)
-2.65
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
1.5
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![CAS 2070009-41-3 sodium:(E,3R,5S)-7-[4-(4-fluorophenyl)-6-(1,1,1,3,3,3-hexadeuteriopropan-2-yl)-2-[methyl(methylsulfonyl)amino]pyrimidin-5-yl]-3,5-dihydroxyhept-6-enoate molecular structure](https://starshinechemical.com/wp-content/uploads/2023/05/2070009-41-3.png)
