CAS RN: 154026-93-4
tert-butyl (3R,5S)-6-chloro-3,5-dihydroxyhexanoate
- Product code: SSC-063412
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 |
154026-93-4 / tert-butyl (3R,5S)-6-chloro-3,5-dihydroxyhexanoate
Basic Information
CAS
154026-93-4
Multi CAS
No
Molecular Formula
C10H19ClO4
Molecular Weight
238.710000
Exact Mass
238.097187
SMILES
CC(C)(C)OC(=O)C[C@@H](C[C@@H](CCl)O)O
InChI
InChI=1S/C10H19ClO4/c1-10(2,3)15-9(14)5-7(12)4-8(13)6-11/h7-8,12-13H,4-6H2,1-3H3/t7-,8+/m1/s1
InChIKey
FIKPWJZUGTVXCO-SFYZADRCSA-N
Computed Properties
Structural Parameters
Heavy atom count
15
Fraction Csp3
0.9
Rotatable bonds
5
H-bond acceptors
4
H-bond donors
2
Molar refractivity
57.81
TPSA
66.76
LogP / Solubility
WLOGP
1.07
MLOGP
0.95
XLogP3
0.7
Consensus LogP
0.91
Log S (ESOL)
-1.66
Class (ESOL)
Soluble
Log S (Ali)
-2.29
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.7
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)
-3.42
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
2.5
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