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 |
577954-86-0 / 2-(3-chloro-4-fluorophenyl)aniline
Basic Information
CAS
577954-86-0
Multi CAS
Yes
Molecular Formula
C12H9CLFN
Molecular Weight
221.660000
Exact Mass
221.040755
InChI
InChI=1S/C12H9ClFN/c13-10-7-8(5-6-11(10)14)9-3-1-2-4-12(9)15/h1-7H,15H2
InChIKey
QBVDQOUVCUSMQZ-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
15
Aromatic heavy atom count
12
Rotatable bonds
1
H-bond acceptors
1
H-bond donors
1
Molar refractivity
61.26
TPSA
26.02
LogP / Solubility
WLOGP
3.73
MLOGP
3.28
XLogP3
4
Consensus LogP
3.67
Log S (ESOL)
-4.09
Class (ESOL)
Slightly soluble
Log S (Ali)
-4.07
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-4.32
Class (SILICOS-IT)
Slightly soluble
ADME
GI absorption
High
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-1.43
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
1.5
Customers Also Viewed
-
2-chloro-6-(trifluoroMethoxy) quinoline
- CAS RN: 577967-67-0
- Product Code: starshine_CAS577967-67-0
- Purity/Analytical method: >99.0%
-
-
-
-
4-(2-Hydroxy-1-methoxyethyl)-1,2-benzenediol
- CAS RN: 577976-26-2
- Product Code: starshine_CAS577976-26-2
- Purity/Analytical method: >99.0%
-
