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 | Shanghai | Inquiry |
1060815-77-1 / 1-(6-bromo-4-chloro-2-pyridinyl)ethanone
1-(6-BROMO-4-CHLOROPYRIDIN-2-YL)ETHANONE | MFCD13189349 | AB68237
Basic Information
CAS
1060815-77-1
Multi CAS
Yes
Molecular Formula
C7H5BrClNO
Molecular Weight
234.480000
Exact Mass
232.924300
SMILES
CC(=O)C1=NC(=CC(=C1)Cl)Br
InChI
InChI=1S/C7H5BrClNO/c1-4(11)6-2-5(9)3-7(8)10-6/h2-3H,1H3
InChIKey
FGIURHMTGBKIBQ-UHFFFAOYSA-N
Synonyms
1-(6-BROMO-4-CHLOROPYRIDIN-2-YL)ETHANONE
MFCD13189349
AB68237
1-(6-bromo-4-chloro-2-pyridyl)ethanone
F72214
Computed Properties
Structural Parameters
Heavy atom count
11
Aromatic heavy atom count
6
Fraction Csp3
0.14
Rotatable bonds
1
H-bond acceptors
2
Molar refractivity
46.95
TPSA
29.96
LogP / Solubility
WLOGP
2.7
MLOGP
2.38
XLogP3
2.5
Consensus LogP
2.53
Log S (ESOL)
-3.33
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.43
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.55
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)
-2.23
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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