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: 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 |
|---|---|---|---|---|
| 5g | ≥95% | 0 Out of Stock | Shanghai | Inquiry |
52756-36-2 / 4-tert-butyl-3-chloroaniline
Basic Information
CAS
52756-36-2
Multi CAS
No
Molecular Formula
C10H14CLN
Molecular Weight
183.680000
Exact Mass
183.081477
InChI
InChI=1S/C10H14ClN/c1-10(2,3)8-5-4-7(12)6-9(8)11/h4-6H,12H2,1-3H3
InChIKey
CFMUKZISSXYPBP-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
12
Aromatic heavy atom count
6
Fraction Csp3
0.4
Rotatable bonds
1
H-bond acceptors
1
H-bond donors
1
Molar refractivity
54.56
TPSA
26.02
LogP / Solubility
WLOGP
3.22
MLOGP
2.83
XLogP3
3.5
Consensus LogP
3.18
Log S (ESOL)
-3.38
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.39
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.53
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)
-1.55
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
No
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
1.5
![CAS 52758-87-9 2-[(pyridin-4-ylMethyl)sulfanyl]acetic acid molecular structure](https://starshinechemical.com/wp-content/uploads/2023/05/52758-87-9.gif)
