CAS RN: 127337-60-4
2-(Chloromethyl)-3-methyl-4-(2,2,2-trifluoroethoxy)pyridine Hydrochloride
- Product code: SSC-034853
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: 5g, 25g, 1g, 10g, 100g
- Available purity: >97%
- 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 |
|---|---|---|---|---|
| 5g | >97% | 5 In Stock | Shenzhen | Inquiry |
| 25g | >97% | 3 In Stock | Shanghai | Inquiry |
| 1g | >97% | 2 In Stock | Shanghai | Inquiry |
| 10g | >97% | 2 In Stock | Hong Kong | Inquiry |
| 100g | >97% | 1 In Stock | Shanghai | Inquiry |
127337-60-4 / 2-(chloromethyl)-3-methyl-4-(2,2,2-trifluoroethoxy)pyridine;hydrochloride
Basic Information
CAS
127337-60-4
Multi CAS
No
Molecular Formula
C9H10Cl2F3NO
Molecular Weight
276.080000
Exact Mass
275.009154
SMILES
CC1=C(C=CN=C1CCl)OCC(F)(F)F.Cl
InChI
InChI=1S/C9H9ClF3NO.ClH/c1-6-7(4-10)14-3-2-8(6)15-5-9(11,12)13;/h2-3H,4-5H2,1H3;1H
InChIKey
CMZBQUWICURDCD-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
16
Aromatic heavy atom count
6
Fraction Csp3
0.44
Rotatable bonds
3
H-bond acceptors
2
H-bond donors
1
Molar refractivity
57.33
TPSA
22.12
LogP / Solubility
WLOGP
3.49
MLOGP
3.08
XLogP3
3.49
Consensus LogP
3.35
Log S (ESOL)
-3.83
Class (ESOL)
Poorly soluble
Log S (Ali)
-4.34
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-4.71
Class (SILICOS-IT)
Slightly 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)
-1.92
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
Yes
Synthetic Accessibility
1.5
Safety & Transport
Pictogram(s)
Corrosive
Irritant
Signal
Danger
GHS Hazard Statements
H317 (94.2%): May cause an allergic skin reaction [Warning Sensitization, Skin]
H318 (95.2%): Causes serious eye damage [Danger Serious eye damage/eye irritation]
Precautionary Statement Codes
P261, P264+P265, P272, P280, P302+P352, P305+P354+P338, P317, P321, P333+P317, P362+P364, and P501
