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 | Shenzhen | Inquiry |
1092696-77-9 / N-[5-(chloromethyl)-1,3-thiazol-2-yl]acetamide
N-(5-(chloromethyl)thiazol-2-yl)acetamide | N-[5-(chloromethyl)-2-thiazolyl]acetamide | N-[5-(chloromethyl)-1,3-thiazol-2-yl]acetamide
Basic Information
CAS
1092696-77-9
Multi CAS
No
Molecular Formula
C6H7ClN2OS
Molecular Weight
190.650000
Exact Mass
189.996762
SMILES
CC(=O)NC1=NC=C(S1)CCl
InChI
InChI=1S/C6H7ClN2OS/c1-4(10)9-6-8-3-5(2-7)11-6/h3H,2H2,1H3,(H,8,9,10)
InChIKey
LAPWQPYYMGKHNZ-UHFFFAOYSA-N
Synonyms
N-(5-(chloromethyl)thiazol-2-yl)acetamide
N-[5-(chloromethyl)-2-thiazolyl]acetamide
N-[5-(chloromethyl)-1,3-thiazol-2-yl]acetamide
N-[5-(chloromethyl)thiazol-2-yl]acetamide
SCHEMBL16113800
Computed Properties
Structural Parameters
Heavy atom count
11
Aromatic heavy atom count
5
Fraction Csp3
0.33
Rotatable bonds
2
H-bond acceptors
3
H-bond donors
1
Molar refractivity
45.97
TPSA
41.99
LogP / Solubility
WLOGP
1.84
MLOGP
1.62
XLogP3
0.9
Consensus LogP
1.45
Log S (ESOL)
-2.39
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.45
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.67
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)
-2.58
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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