CAS RN: 1823380-00-2
Methyl 3-Bromo-5-chlorobenzimidate hydrochloride
- Product code: SSC-083678
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 |
1823380-00-2 / methyl 3-bromo-5-chlorobenzenecarboximidate;hydrochloride
Basic Information
CAS
1823380-00-2
Multi CAS
No
Molecular Formula
C8H8BrCl2NO
Molecular Weight
284.960000
Exact Mass
282.916630
SMILES
COC(=N)C1=CC(=CC(=C1)Br)Cl.Cl
InChI
InChI=1S/C8H7BrClNO.ClH/c1-12-8(11)5-2-6(9)4-7(10)3-5;/h2-4,11H,1H3;1H
InChIKey
FVVCYHRQLWWJNU-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
13
Aromatic heavy atom count
6
Fraction Csp3
0.12
Rotatable bonds
1
H-bond acceptors
2
H-bond donors
1
Molar refractivity
60.24
TPSA
33.08
LogP / Solubility
WLOGP
3.5
MLOGP
3.09
XLogP3
3.5
Consensus LogP
3.36
Log S (ESOL)
-4.08
Class (ESOL)
Slightly soluble
Log S (Ali)
-4.42
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-4.53
Class (SILICOS-IT)
Slightly soluble
ADME
GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-1.98
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
Yes
Synthetic Accessibility
1.5
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