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 | Shanghai | Inquiry |
1129287-54-2 / 1-bromo-4-propan-2-ylsulfinylbenzene
1-Bromo-4-(isopropylsulfinyl)benzene | MFCD23135243 | 1-bromo-4-propan-2-ylsulfinylbenzene
Basic Information
CAS
1129287-54-2
Multi CAS
Yes
Molecular Formula
C9H11BrOS
Molecular Weight
247.150000
Exact Mass
245.971400
SMILES
CC(C)S(=O)C1=CC=C(C=C1)Br
InChI
InChI=1S/C9H11BrOS/c1-7(2)12(11)9-5-3-8(10)4-6-9/h3-7H,1-2H3
InChIKey
KNOPNGNHCUFBRQ-UHFFFAOYSA-N
Synonyms
1-Bromo-4-(isopropylsulfinyl)benzene
MFCD23135243
1-bromo-4-propan-2-ylsulfinylbenzene
(R)-1-Bromo-4-(isopropylsulfinyl)benzene
1-BROMO-4-[(2-METHYLPROPANE)SULFINYL]BENZENE
Computed Properties
Structural Parameters
Heavy atom count
12
Aromatic heavy atom count
6
Fraction Csp3
0.33
Rotatable bonds
2
H-bond acceptors
1
Molar refractivity
55.69
TPSA
17.07
LogP / Solubility
WLOGP
2.97
MLOGP
2.61
XLogP3
2.4
Consensus LogP
2.66
Log S (ESOL)
-3.48
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.73
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.97
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)
-2.12
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
2
