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 |
20602-77-1 / 3-(dimethylamino)propyl 2-methylprop-2-enoate
Basic Information
CAS
20602-77-1
Multi CAS
No
Molecular Formula
C9H17NO2
Molecular Weight
171.240000
Exact Mass
171.125929
SMILES
CC(=C)C(=O)OCCCN(C)C
InChI
InChI=1S/C9H17NO2/c1-8(2)9(11)12-7-5-6-10(3)4/h1,5-7H2,2-4H3
InChIKey
WWJCRUKUIQRCGP-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
12
Fraction Csp3
0.67
Rotatable bonds
5
H-bond acceptors
3
Molar refractivity
48.94
TPSA
29.54
LogP / Solubility
WLOGP
1.06
MLOGP
0.93
XLogP3
2
Consensus LogP
1.33
Log S (ESOL)
-1.24
Class (ESOL)
Soluble
Log S (Ali)
-1.73
Class (Ali)
Soluble
Log S (SILICOS-IT)
-2.25
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)
-3.01
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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2-(2-PROPYNYLOXY)-BENZENEHEXANOIC ACID
- CAS RN: 206052-01-9
- Product Code: starshine_CAS206052-01-9
- Purity/Analytical method: >99.0%
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