CAS RN: 1863098-74-1
Cyclopropyl(4,6-dichloropyridin-3-yl)methanone
- Product code: SSC-086387
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, 5g
- Available purity: ≥95%
- 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.
1863098-74-1 / cyclopropyl-(4,6-dichloro-3-pyridinyl)methanone
Basic Information
CAS
1863098-74-1
Multi CAS
No
Molecular Formula
C9H7Cl2NO
Molecular Weight
216.060000
Exact Mass
214.990469
SMILES
C1CC1C(=O)C2=CN=C(C=C2Cl)Cl
InChI
InChI=1S/C9H7Cl2NO/c10-7-3-8(11)12-4-6(7)9(13)5-1-2-5/h3-5H,1-2H2
InChIKey
OMMXTUPNMSVQIP-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
13
Aromatic heavy atom count
6
Fraction Csp3
0.33
Rotatable bonds
2
H-bond acceptors
2
Molar refractivity
51.31
TPSA
29.96
LogP / Solubility
WLOGP
2.98
MLOGP
2.63
XLogP3
2.6
Consensus LogP
2.74
Log S (ESOL)
-3.27
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.48
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.78
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)
-1.92
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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