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 | Shanghai | Inquiry |
1062512-53-1 / 3-chloro-N-methoxy-N-methylpropanamide
3-chloro-N-methoxy-N-methylpropanamide | MFCD12095634 | SCHEMBL19751280
Basic Information
CAS
1062512-53-1
Multi CAS
No
Molecular Formula
C5H10ClNO2
Molecular Weight
151.590000
Exact Mass
151.040006
SMILES
CN(C(=O)CCCl)OC
InChI
InChI=1S/C5H10ClNO2/c1-7(9-2)5(8)3-4-6/h3-4H2,1-2H3
InChIKey
ICQLPTXIVOLHIX-UHFFFAOYSA-N
Synonyms
3-chloro-N-methoxy-N-methylpropanamide
MFCD12095634
SCHEMBL19751280
MSB51253
AKOS009818609
Computed Properties
Structural Parameters
Heavy atom count
9
Fraction Csp3
0.8
Rotatable bonds
3
H-bond acceptors
2
Molar refractivity
35.12
TPSA
29.54
LogP / Solubility
WLOGP
0.64
MLOGP
0.55
XLogP3
0.3
Consensus LogP
0.5
Log S (ESOL)
-0.98
Class (ESOL)
Very soluble
Log S (Ali)
-1.26
Class (Ali)
Soluble
Log S (SILICOS-IT)
-1.53
Class (SILICOS-IT)
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)
-3.19
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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