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: ＞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.
| Pack Size | Recorded Purity | Available Qty | Ship From | Inquiry |
|---|---|---|---|---|
| 1g | ＞97% | 0 Out of Stock | Beijing | Inquiry |
170638-88-7 / 4-(3-bromophenoxy)butanoic acid
Basic Information
CAS
170638-88-7
Multi CAS
No
Molecular Formula
C10H11BrO3
Molecular Weight
259.100000
Exact Mass
257.989160
SMILES
C1=CC(=CC(=C1)Br)OCCCC(=O)O
InChI
InChI=1S/C10H11BrO3/c11-8-3-1-4-9(7-8)14-6-2-5-10(12)13/h1,3-4,7H,2,5-6H2,(H,12,13)
InChIKey
RXSVWPIIUXAGKD-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
14
Aromatic heavy atom count
6
Fraction Csp3
0.3
Rotatable bonds
5
H-bond acceptors
2
H-bond donors
1
Molar refractivity
56.51
TPSA
46.53
LogP / Solubility
WLOGP
2.69
MLOGP
2.38
XLogP3
2.4
Consensus LogP
2.49
Log S (ESOL)
-3.13
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.63
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-4.18
Class (SILICOS-IT)
Slightly 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)
-2.39
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
Yes
Synthetic Accessibility
1.5
