CAS RN: 2904-63-4
BenzenecarboxiMidoyl chloride, N-hydroxy-2,4,6-triMethyl-
- Product code: SSC-131232
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 | Beijing | Inquiry |
2904-63-4 / (1Z)-N-hydroxy-2,4,6-trimethylbenzenecarboximidoyl chloride
Basic Information
CAS
2904-63-4
Multi CAS
Yes
Molecular Formula
C10H12CLNO
Molecular Weight
197.660000
Exact Mass
197.060742
InChI
InChI=1S/C10H12ClNO/c1-6-4-7(2)9(8(3)5-6)10(11)12-13/h4-5,13H,1-3H3/b12-10-
InChIKey
RSBLFMOUHJTMKH-BENRWUELSA-N
Computed Properties
Structural Parameters
Heavy atom count
13
Aromatic heavy atom count
6
Fraction Csp3
0.3
Rotatable bonds
1
H-bond acceptors
2
H-bond donors
1
Molar refractivity
54.83
TPSA
32.59
LogP / Solubility
WLOGP
2.99
MLOGP
2.63
XLogP3
3.8
Consensus LogP
3.14
Log S (ESOL)
-3.22
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.34
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.54
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)
-1.81
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
