CAS RN: 118591-69-8
2,6-DIFLUORO-N-HYDROXYBENZENECARBOXIMIDOYL CHLORIDE
- Product code: SSC-018438
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 | Hong Kong | Inquiry |
118591-69-8 / (1Z)-2,6-difluoro-N-hydroxybenzenecarboximidoyl chloride
2,6-Difluoro-N-hydroxybenzenecarboximidoyl chloride | 2,6-Difluoro-N-hydroxybenzimidoyl chloride | MFCD09027155
Basic Information
CAS
118591-69-8
Multi CAS
Yes
Molecular Formula
C7H4ClF2NO
Molecular Weight
191.560000
Exact Mass
190.994948
SMILES
C1=CC(=C(C(=C1)F)/C(=N/O)/Cl)F
InChI
InChI=1S/C7H4ClF2NO/c8-7(11-12)6-4(9)2-1-3-5(6)10/h1-3,12H/b11-7-
InChIKey
QBIPVAANFKTSIG-XFFZJAGNSA-N
Synonyms
2,6-Difluoro-N-hydroxybenzenecarboximidoyl chloride
2,6-Difluoro-N-hydroxybenzimidoyl chloride
MFCD09027155
(Z)-2,6-difluoro-N-hydroxybenzene-1-carbonimidoyl chloride
(1Z)-2,6-difluoro-N-hydroxybenzenecarboximidoyl chloride
Computed Properties
Structural Parameters
Heavy atom count
12
Aromatic heavy atom count
6
Rotatable bonds
1
H-bond acceptors
2
H-bond donors
1
Molar refractivity
40.53
TPSA
32.59
LogP / Solubility
WLOGP
2.34
MLOGP
2.06
XLogP3
2.9
Consensus LogP
2.43
Log S (ESOL)
-2.81
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.82
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.97
Class (SILICOS-IT)
Moderately 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)
-2.23
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
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