CAS RN: 941280-52-0
(2R,3S)-3-(3-broMophenyl)-4-(4-chlorophenyl)butan-2-ol
- Product code: SSC-208676
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: 0.5g
- 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 |
|---|---|---|---|---|
| 0.5g | ≥95% | 0 Out of Stock | Shenzhen | Inquiry |
941280-52-0 / (2R,3S)-3-(3-bromophenyl)-4-(4-chlorophenyl)butan-2-ol
Basic Information
CAS
941280-52-0
Multi CAS
Yes
Molecular Formula
C16H16BRCLO
Molecular Weight
339.700000
Exact Mass
338.007310
InChI
InChI=1S/C16H16BrClO/c1-11(19)16(13-3-2-4-14(17)10-13)9-12-5-7-15(18)8-6-12/h2-8,10-11,16,19H,9H2,1H3/t11-,16-/m1/s1
InChIKey
JZWMKTOFZFXAJB-BDJLRTHQSA-N
Computed Properties
Structural Parameters
Heavy atom count
19
Aromatic heavy atom count
12
Fraction Csp3
0.25
Rotatable bonds
4
H-bond acceptors
1
H-bond donors
1
Molar refractivity
83.72
TPSA
20.23
LogP / Solubility
WLOGP
4.81
MLOGP
4.25
XLogP3
5
Consensus LogP
4.69
Log S (ESOL)
-5.18
Class (ESOL)
Slightly soluble
Log S (Ali)
-5.82
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-6.34
Class (SILICOS-IT)
Insoluble
ADME
GI absorption
High
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
Yes
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-1.38
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
2.5
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