CAS RN: 117976-92-8
2-chloromethyl-4-(3-hydroxypropoxy)-3-methylpyridine
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.20260422 | 50mg / 100mg / 250mg | Out of stock | 5-7 business days | Inquiry |
- Product code: starshine_CAS117976-92-8
- Purity/Analytical Methods: >99.0%
117976-92-8 / 3-[[2-(chloromethyl)-3-methyl-4-pyridinyl]oxy]propan-1-ol
3-((2-(Chloromethyl)-3-methylpyridin-4-yl)oxy)propan-1-ol | 2-chloromethyl-4-(3-hydroxypropoxy)-3-methylpyridine | 3-[2-(chloromethyl)-3-methylpyridin-4-yl]oxypropan-1-ol
Basic Information
CAS
117976-92-8
Multi CAS
No
Molecular Formula
C10H14ClNO2
Molecular Weight
215.670000
Exact Mass
215.071306
SMILES
CC1=C(C=CN=C1CCl)OCCCO
InChI
InChI=1S/C10H14ClNO2/c1-8-9(7-11)12-4-3-10(8)14-6-2-5-13/h3-4,13H,2,5-7H2,1H3
InChIKey
FXJAABZTPUERIP-UHFFFAOYSA-N
Synonyms
3-((2-(Chloromethyl)-3-methylpyridin-4-yl)oxy)propan-1-ol
2-chloromethyl-4-(3-hydroxypropoxy)-3-methylpyridine
3-[2-(chloromethyl)-3-methylpyridin-4-yl]oxypropan-1-ol
3-[[2-(Chloromethyl)-3-methyl-4-pyridinyl]oxy]-1-propanol
3-{[2-(chloromethyl)-3-methylpyridin-4-yl]oxy}propan-1-ol
Computed Properties
Structural Parameters
Heavy atom count
14
Aromatic heavy atom count
6
Fraction Csp3
0.5
Rotatable bonds
5
H-bond acceptors
3
H-bond donors
1
Molar refractivity
55.73
TPSA
42.35
LogP / Solubility
WLOGP
1.89
MLOGP
1.67
XLogP3
1.3
Consensus LogP
1.62
Log S (ESOL)
-2.36
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.69
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-3.23
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)
-2.69
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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