CAS RN: 21150-73-2
3-tert-Butoxypropionic acid, colourless liquid
- Product code: SSC-101033
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 |
21150-73-2 / 3-[(2-methylpropan-2-yl)oxy]propanoic acid
Basic Information
CAS
21150-73-2
Multi CAS
No
Molecular Formula
C7H14O3
Molecular Weight
146.180000
Exact Mass
146.094294
SMILES
CC(C)(C)OCCC(=O)O
InChI
InChI=1S/C7H14O3/c1-7(2,3)10-5-4-6(8)9/h4-5H2,1-3H3,(H,8,9)
InChIKey
KXZYUJNAHMNZBA-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
10
Fraction Csp3
0.86
Rotatable bonds
3
H-bond acceptors
2
H-bond donors
1
Molar refractivity
37.96
TPSA
46.53
LogP / Solubility
WLOGP
1.28
MLOGP
1.12
XLogP3
0.6
Consensus LogP
1
Log S (ESOL)
-1.35
Class (ESOL)
Soluble
Log S (Ali)
-1.68
Class (Ali)
Soluble
Log S (SILICOS-IT)
-2.03
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)
-2.71
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
No
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
1.5
