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 |
1258418-91-5 / (2R)-2-hydroxy-3-[(2-methylpropan-2-yl)oxy]propanoic acid
Basic Information
CAS
1258418-91-5
Multi CAS
No
Molecular Formula
C7H14O4
Molecular Weight
162.180000
Exact Mass
162.089209
SMILES
CC(C)(C)OC[C@H](C(=O)O)O
InChI
InChI=1S/C7H14O4/c1-7(2,3)11-4-5(8)6(9)10/h5,8H,4H2,1-3H3,(H,9,10)/t5-/m1/s1
InChIKey
LEMIPPITFFHKFG-RXMQYKEDSA-N
Computed Properties
Structural Parameters
Heavy atom count
11
Fraction Csp3
0.86
Rotatable bonds
3
H-bond acceptors
3
H-bond donors
2
Molar refractivity
39.35
TPSA
66.76
LogP / Solubility
WLOGP
0.25
MLOGP
0.21
Consensus LogP
0.15
Log S (ESOL)
-0.8
Class (ESOL)
Very soluble
Log S (Ali)
-1.07
Class (Ali)
Soluble
Log S (SILICOS-IT)
-1.28
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)
-3.53
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
No
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
2
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