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, 5g, 10g, 25g
- Available purity: ＞97%
- 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.
85064-61-5 / 2-[(2S)-oxan-2-yl]acetic acid
Basic Information
CAS
85064-61-5
Multi CAS
Yes
Molecular Formula
C7H12O3
Molecular Weight
144.170000
Exact Mass
144.078644
InChI
InChI=1S/C7H12O3/c8-7(9)5-6-3-1-2-4-10-6/h6H,1-5H2,(H,8,9)/t6-/m0/s1
InChIKey
WRJWKHJGSNPGND-LURJTMIESA-N
Computed Properties
Structural Parameters
Heavy atom count
10
Fraction Csp3
0.86
Rotatable bonds
2
H-bond acceptors
2
H-bond donors
1
Molar refractivity
35.84
TPSA
46.53
LogP / Solubility
WLOGP
1.03
MLOGP
0.9
XLogP3
0.5
Consensus LogP
0.81
Log S (ESOL)
-1.25
Class (ESOL)
Soluble
Log S (Ali)
-1.49
Class (Ali)
Soluble
Log S (SILICOS-IT)
-1.69
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)
-2.87
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
No
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
2
