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 | Hong Kong | Inquiry |
1416439-30-9 / 6-bromo-2-methylquinoline-4-carbonitrile
Basic Information
CAS
1416439-30-9
Multi CAS
No
Molecular Formula
C11H7BrN2
Molecular Weight
247.090000
Exact Mass
245.979260
SMILES
CC1=CC(=C2C=C(C=CC2=N1)Br)C#N
InChI
InChI=1S/C11H7BrN2/c1-7-4-8(6-13)10-5-9(12)2-3-11(10)14-7/h2-5H,1H3
InChIKey
FMPCZQWTIDVKAA-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
14
Aromatic heavy atom count
10
Fraction Csp3
0.09
H-bond acceptors
2
Molar refractivity
58.9
TPSA
36.68
LogP / Solubility
WLOGP
3.18
MLOGP
2.8
XLogP3
3
Consensus LogP
2.99
Log S (ESOL)
-3.9
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.88
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.9
Class (SILICOS-IT)
Poorly soluble
ADME
GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-1.97
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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TERT-BUTYL 6-(HYDROXYMETHYL)-2,2-DIMETHYLMORPHOLINE-4-CARBOXYLATE
- CAS RN: 1416439-68-3
- Product Code: SSC-052122
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1-(7-broMoquinolin-4-yl)ethanone
- CAS RN: 1416439-88-7
- Product Code: starshine_CAS1416439-88-7
- Purity/Analytical method: >99.0%
