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.
1251032-89-9 / 2-bromo-4-methylpyrimidin-5-amine
Basic Information
CAS
1251032-89-9
Multi CAS
No
Molecular Formula
C5H6BrN3
Molecular Weight
188.030000
Exact Mass
186.974510
SMILES
CC1=NC(=NC=C1N)Br
InChI
InChI=1S/C5H6BrN3/c1-3-4(7)2-8-5(6)9-3/h2H,7H2,1H3
InChIKey
IBHJOJJVJPRVJO-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
9
Aromatic heavy atom count
6
Fraction Csp3
0.2
H-bond acceptors
3
H-bond donors
1
Molar refractivity
38.88
TPSA
51.8
LogP / Solubility
WLOGP
1.13
MLOGP
0.99
XLogP3
0.9
Consensus LogP
1.01
Log S (ESOL)
-2.21
Class (ESOL)
Moderately soluble
Log S (Ali)
-1.92
Class (Ali)
Soluble
Log S (SILICOS-IT)
-1.82
Class (SILICOS-IT)
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)
-3.06
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
No
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
1.5
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