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, 5g, 1g
- Available purity: ≥97%
- Inventory rows with stock: 4
- 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.
1335059-09-0 / 5-bromo-3-cyclopropylpyridin-2-amine
Basic Information
CAS
1335059-09-0
Multi CAS
No
Molecular Formula
C8H9BrN2
Molecular Weight
213.070000
Exact Mass
211.994910
SMILES
C1CC1C2=C(N=CC(=C2)Br)N
InChI
InChI=1S/C8H9BrN2/c9-6-3-7(5-1-2-5)8(10)11-4-6/h3-5H,1-2H2,(H2,10,11)
InChIKey
OKTWRKGTAMDDEZ-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
11
Aromatic heavy atom count
6
Fraction Csp3
0.38
Rotatable bonds
1
H-bond acceptors
2
H-bond donors
1
Molar refractivity
48.32
TPSA
38.91
LogP / Solubility
WLOGP
2.3
MLOGP
2.03
XLogP3
2.1
Consensus LogP
2.14
Log S (ESOL)
-2.95
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.97
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-3.08
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)
-2.38
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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