Historical Factory Record
Historical Supply Reference
This product has historical factory records. Recorded pack sizes and purity can be used as a supply reference, while project-specific availability is confirmed by inquiry.
- Pack sizes on record: 1g
- Available purity: ≥95%
- Inventory rows with stock: 0
- Bulk packaging: confirmed by inquiry
Reference Pack Sizes
Reference pack sizes are shown below. Final availability, packaging and delivery schedule are confirmed by inquiry.
| Pack Size | Recorded Purity | Available Qty | Ship From | Inquiry |
|---|---|---|---|---|
| 1g | ≥95% | 0 Out of Stock | Hong Kong | Inquiry |
1196157-12-6 / 2-(chloromethyl)-4-methyl-1,3-oxazole
2-(CHLOROMETHYL)-4-METHYL-1,3-OXAZOLE | 2-(CHLOROMETHYL)-4-METHYLOXAZOLE | 2-Chloromethyl-4-methyl-oxazole
Basic Information
CAS
1196157-12-6
Multi CAS
No
Molecular Formula
C5H6ClNO
Molecular Weight
131.560000
Exact Mass
131.013792
SMILES
CC1=COC(=N1)CCl
InChI
InChI=1S/C5H6ClNO/c1-4-3-8-5(2-6)7-4/h3H,2H2,1H3
InChIKey
NZAXBBLHJYXFEZ-UHFFFAOYSA-N
Synonyms
2-(CHLOROMETHYL)-4-METHYL-1,3-OXAZOLE
2-(CHLOROMETHYL)-4-METHYLOXAZOLE
2-Chloromethyl-4-methyl-oxazole
Oxazole, 2-(chloromethyl)-4-methyl-
MFCD13190297
Computed Properties
Structural Parameters
Heavy atom count
8
Aromatic heavy atom count
5
Fraction Csp3
0.4
Rotatable bonds
1
H-bond acceptors
2
Molar refractivity
30.8
TPSA
26.03
LogP / Solubility
WLOGP
1.72
MLOGP
1.51
XLogP3
1.2
Consensus LogP
1.48
Log S (ESOL)
-2.14
Class (ESOL)
Moderately soluble
Log S (Ali)
-1.88
Class (Ali)
Soluble
Log S (SILICOS-IT)
-2.06
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)
-2.3
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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