CAS RN: 1007883-29-5
2-broMo-1-(2-chloropyriMidin-5-yl)ethanone
- Product code: SSC-001511
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 | Shenzhen | Inquiry |
1007883-29-5 / 2-bromo-1-(2-chloropyrimidin-5-yl)ethanone
2-Bromo-1-(2-chloropyrimidin-5-yl)ethanone | 2-BROMO-1-(2-CHLORO-PYRIMIDIN-5-YL)-ETHANONE | MFCD15526622
Basic Information
CAS
1007883-29-5
Multi CAS
No
Molecular Formula
C6H4BrClN2O
Molecular Weight
235.460000
Exact Mass
233.919550
SMILES
C1=C(C=NC(=N1)Cl)C(=O)CBr
InChI
InChI=1S/C6H4BrClN2O/c7-1-5(11)4-2-9-6(8)10-3-4/h2-3H,1H2
InChIKey
AHPLTAGTTHUTHB-UHFFFAOYSA-N
Synonyms
2-Bromo-1-(2-chloropyrimidin-5-yl)ethanone
2-BROMO-1-(2-CHLORO-PYRIMIDIN-5-YL)-ETHANONE
MFCD15526622
Ethanone, 2-bromo-1-(2-chloro-5-pyrimidinyl)-
2-Bromo-1-(2-chloropyrimidin-5-yl)ethan-1-one
Computed Properties
Structural Parameters
Heavy atom count
11
Aromatic heavy atom count
6
Fraction Csp3
0.17
Rotatable bonds
2
H-bond acceptors
3
Molar refractivity
45.17
TPSA
42.85
LogP / Solubility
WLOGP
1.71
MLOGP
1.51
XLogP3
1.6
Consensus LogP
1.61
Log S (ESOL)
-2.65
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.72
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.85
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)
-2.94
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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