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 |
186296-23-1 / N-[(1S)-1-(4-bromophenyl)ethyl]acetamide
Basic Information
CAS
186296-23-1
Multi CAS
No
Molecular Formula
C10H12BrNO
Molecular Weight
242.110000
Exact Mass
241.010230
SMILES
C[C@@H](C1=CC=C(C=C1)Br)NC(=O)C
InChI
InChI=1S/C10H12BrNO/c1-7(12-8(2)13)9-3-5-10(11)6-4-9/h3-7H,1-2H3,(H,12,13)/t7-/m0/s1
InChIKey
DRRCKKJEBGEBGR-ZETCQYMHSA-N
Computed Properties
Structural Parameters
Heavy atom count
13
Aromatic heavy atom count
6
Fraction Csp3
0.3
Rotatable bonds
2
H-bond acceptors
1
H-bond donors
1
Molar refractivity
56.37
TPSA
29.1
LogP / Solubility
WLOGP
2.65
MLOGP
2.33
XLogP3
2.1
Consensus LogP
2.36
Log S (ESOL)
-3.22
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.46
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.67
Class (SILICOS-IT)
Poorly 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)
-2.32
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
2
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EUK 118
- CAS RN: 186299-34-3
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- Purity/Analytical method: >99.0%
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