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 | Beijing | Inquiry |
1000296-74-1 / chloromethyl 2-ethoxy-2-methylpropanoate
chloromethyl 2-ethoxy-2-methylpropanoate | 1000296-74-1 | MFCD18072699
Basic Information
CAS
1000296-74-1
Multi CAS
No
Molecular Formula
C7H13ClO3
Molecular Weight
180.630000
Exact Mass
180.055322
SMILES
CCOC(C)(C)C(=O)OCCl
InChI
InChI=1S/C7H13ClO3/c1-4-11-7(2,3)6(9)10-5-8/h4-5H2,1-3H3
InChIKey
KODYUJRYYSLSBT-UHFFFAOYSA-N
Synonyms
chloromethyl 2-ethoxy-2-methylpropanoate
1000296-74-1
MFCD18072699
Propanoic acid, 2-ethoxy-2-methyl-, chloromethyl ester
Chloromethyl2-ethoxy-2-methylpropanoate
Computed Properties
Structural Parameters
Heavy atom count
11
Fraction Csp3
0.86
Rotatable bonds
4
H-bond acceptors
3
Molar refractivity
42.52
TPSA
35.53
LogP / Solubility
WLOGP
1.54
MLOGP
1.35
XLogP3
1.6
Consensus LogP
1.5
Log S (ESOL)
-1.67
Class (ESOL)
Soluble
Log S (Ali)
-2.15
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.59
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)
-2.73
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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