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, 5g
- 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.
934537-52-7 / 3-N-[(3-bromophenyl)methyl]pyridine-2,3-diamine
Basic Information
CAS
934537-52-7
Multi CAS
No
Molecular Formula
BC12H12Rn3
Molecular Weight
278.150000
Exact Mass
277.021460
InChI
InChI=1S/C12H12BrN3/c13-10-4-1-3-9(7-10)8-16-11-5-2-6-15-12(11)14/h1-7,16H,8H2,(H2,14,15)
InChIKey
LGGVQNRLJWKCOF-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
16
Aromatic heavy atom count
12
Fraction Csp3
0.08
Rotatable bonds
3
H-bond acceptors
3
H-bond donors
2
Molar refractivity
70.12
TPSA
50.94
LogP / Solubility
WLOGP
3.04
MLOGP
2.68
XLogP3
2.7
Consensus LogP
2.81
Log S (ESOL)
-3.84
Class (ESOL)
Poorly soluble
Log S (Ali)
-4.03
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-4.35
Class (SILICOS-IT)
Slightly soluble
ADME
GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
No
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-2.26
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
Yes
Synthetic Accessibility
1.5
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