CAS RN: 313222-96-7
3,4-Difluoro-N-(6-nitro-2-benzothiazolyl)benzaMide
- Product code: SSC-136640
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: 0.25g, 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.
313222-96-7 / 3,4-difluoro-N-(6-nitro-1,3-benzothiazol-2-yl)benzamide
Basic Information
CAS
313222-96-7
Multi CAS
Yes
Molecular Formula
C14F2H7N3O3S
Molecular Weight
335.290000
Exact Mass
335.017619
InChI
InChI=1S/C14H7F2N3O3S/c15-9-3-1-7(5-10(9)16)13(20)18-14-17-11-4-2-8(19(21)22)6-12(11)23-14/h1-6H,(H,17,18,20)
InChIKey
ANIWMNIMXMJIQH-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
23
Aromatic heavy atom count
15
Rotatable bonds
3
H-bond acceptors
5
H-bond donors
1
Molar refractivity
80.59
TPSA
85.13
LogP / Solubility
WLOGP
3.74
MLOGP
3.3
XLogP3
3.6
Consensus LogP
3.55
Log S (ESOL)
-4.56
Class (ESOL)
Slightly soluble
Log S (Ali)
-5.01
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-5.3
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
Yes
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-2.11
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
2.5
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