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: 5g
- 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 |
|---|---|---|---|---|
| 5g | ≥95% | 0 Out of Stock | Shanghai | Inquiry |
1027019-12-0 / 6-chloro-2-ethyl-1,3-benzoxazole
6-Chloro-2-ethylbenzoxazole | 6-Chloro-2-ethylbenzo[d]oxazole | 6-chloro-2-ethyl-1,3-benzoxazole
Basic Information
CAS
1027019-12-0
Multi CAS
No
Molecular Formula
C9H8ClNO
Molecular Weight
181.620000
Exact Mass
181.029442
SMILES
CCC1=NC2=C(O1)C=C(C=C2)Cl
InChI
InChI=1S/C9H8ClNO/c1-2-9-11-7-4-3-6(10)5-8(7)12-9/h3-5H,2H2,1H3
InChIKey
GWVZBQGQQUJCCT-UHFFFAOYSA-N
Synonyms
6-Chloro-2-ethylbenzoxazole
6-Chloro-2-ethylbenzo[d]oxazole
6-chloro-2-ethyl-1,3-benzoxazole
MFCD21641331
SCHEMBL11934535
Computed Properties
Structural Parameters
Heavy atom count
12
Aromatic heavy atom count
9
Fraction Csp3
0.22
Rotatable bonds
1
H-bond acceptors
2
Molar refractivity
48.4
TPSA
26.03
LogP / Solubility
WLOGP
3.04
MLOGP
2.68
XLogP3
3.2
Consensus LogP
2.97
Log S (ESOL)
-3.37
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.25
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.49
Class (SILICOS-IT)
Poorly soluble
ADME
GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-1.67
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
No
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
1.5
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