Verified Factory Data
Supply Overview & Packaging Options
Packaging options, recorded purity, stock quantity and ship-from location below are generated from the current factory data table for this CAS.
- Pack sizes on record: 0.1g, 0.25g, 1g
- Available purity: >95%
- Inventory rows with stock: 3
- Bulk packaging: confirmed by inquiry
Available Pack Sizes & Stock
Specific stock quantities are shown below. Price is not displayed online and is confirmed by inquiry.
1823624-85-6 / 3-bromo-4-chlorobenzene-1,2-diamine
Basic Information
CAS
1823624-85-6
Multi CAS
No
Molecular Formula
C6H6BrClN2
Molecular Weight
221.480000
Exact Mass
219.940290
SMILES
C1=CC(=C(C(=C1N)N)Br)Cl
InChI
InChI=1S/C6H6BrClN2/c7-5-3(8)1-2-4(9)6(5)10/h1-2H,9-10H2
InChIKey
PMUYMBQDDLVPQG-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
10
Aromatic heavy atom count
6
H-bond acceptors
2
H-bond donors
2
Molar refractivity
47.98
TPSA
52.04
LogP / Solubility
WLOGP
2.27
MLOGP
2
XLogP3
1.9
Consensus LogP
2.06
Log S (ESOL)
-3.09
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.01
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-2.98
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)
-2.46
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
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