CAS RN: 2061979-42-6
Bis((6-bromopyridin-3-yl)methyl)amine
Product Availability
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1 package records0 with current stock1 grade group
| Batch No. | Package | Availability | Lead Time | Inquiry |
|---|---|---|---|---|
| Batchno.20250714 | 5g | Out of stock | 5-7 business days | Inquiry |
- Product code: starshine_CAS2061979-42-6
- Purity/Analytical Methods: >99.0%
2061979-42-6 / 1-(6-bromo-3-pyridinyl)-N-[(6-bromo-3-pyridinyl)methyl]methanamine
Basic Information
CAS
2061979-42-6
Multi CAS
No
Molecular Formula
C12H11Br2N3
Molecular Weight
357.040000
Exact Mass
356.929920
SMILES
C1=CC(=NC=C1CNCC2=CN=C(C=C2)Br)Br
InChI
InChI=1S/C12H11Br2N3/c13-11-3-1-9(7-16-11)5-15-6-10-2-4-12(14)17-8-10/h1-4,7-8,15H,5-6H2
InChIKey
QIBDCNLRRVNAET-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
17
Aromatic heavy atom count
12
Fraction Csp3
0.17
Rotatable bonds
4
H-bond acceptors
3
H-bond donors
1
Molar refractivity
74.42
TPSA
37.81
LogP / Solubility
WLOGP
3.29
MLOGP
2.92
XLogP3
2.7
Consensus LogP
2.97
Log S (ESOL)
-4.39
Class (ESOL)
Slightly soluble
Log S (Ali)
-4.86
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-5.19
Class (SILICOS-IT)
Slightly soluble
ADME
GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
Yes
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
Yes
Log Kp (skin permeation)
-2.56
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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