CAS RN: 1346808-91-0
1-(5-broMopyriMidin-2-yl)propan-1-one
Product Availability
Choose a grade to view its available package options.
1 package records0 with current stock1 grade group
| Batch No. | Package | Availability | Lead Time | Inquiry |
|---|---|---|---|---|
| Batchno.20260304 | 5g | Out of stock | 5-7 business days | Inquiry |
- Product code: starshine_CAS1346808-91-0
- Purity/Analytical Methods: >99.0%
1346808-91-0 / 1-(5-bromopyrimidin-2-yl)propan-1-one
Basic Information
CAS
1346808-91-0
Multi CAS
No
Molecular Formula
C7H7BrN2O
Molecular Weight
215.050000
Exact Mass
213.974180
SMILES
CCC(=O)C1=NC=C(C=N1)Br
InChI
InChI=1S/C7H7BrN2O/c1-2-6(11)7-9-3-5(8)4-10-7/h3-4H,2H2,1H3
InChIKey
KADOUKMPZXRWKI-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
11
Aromatic heavy atom count
6
Fraction Csp3
0.29
Rotatable bonds
2
H-bond acceptors
3
Molar refractivity
44.35
TPSA
42.85
LogP / Solubility
WLOGP
1.83
MLOGP
1.61
XLogP3
1.4
Consensus LogP
1.61
Log S (ESOL)
-2.6
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.65
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.82
Class (SILICOS-IT)
Moderately 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)
-2.73
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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