CAS RN: 1365272-52-1
2,5-Pyridinediamine, 3-bromo-N2-cyclopropyl-
- Product code: SSC-045535
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 | Shanghai | Inquiry |
1365272-52-1 / 3-bromo-2-N-cyclopropylpyridine-2,5-diamine
Basic Information
CAS
1365272-52-1
Multi CAS
No
Molecular Formula
C8H10BrN3
Molecular Weight
228.090000
Exact Mass
227.005810
SMILES
C1CC1NC2=C(C=C(C=N2)N)Br
InChI
InChI=1S/C8H10BrN3/c9-7-3-5(10)4-11-8(7)12-6-1-2-6/h3-4,6H,1-2,10H2,(H,11,12)
InChIKey
FQXGHUMKVVFPED-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
12
Aromatic heavy atom count
6
Fraction Csp3
0.38
Rotatable bonds
2
H-bond acceptors
3
H-bond donors
2
Molar refractivity
52.99
TPSA
50.94
LogP / Solubility
WLOGP
2
MLOGP
1.76
XLogP3
1.7
Consensus LogP
1.82
Log S (ESOL)
-2.75
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.87
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-3.04
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)
-2.69
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
1.5
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