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: ≥97%
- 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 | ≥97% | 0 Out of Stock | Shanghai | Inquiry |
205744-16-7 / (2-fluoro-3-pyridinyl)methanamine
Basic Information
CAS
205744-16-7
Multi CAS
No
Molecular Formula
C6H7FN2
Molecular Weight
126.130000
Exact Mass
126.059326
SMILES
C1=CC(=C(N=C1)F)CN
InChI
InChI=1S/C6H7FN2/c7-6-5(4-8)2-1-3-9-6/h1-3H,4,8H2
InChIKey
ORBSSWJRHPFEBR-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
9
Aromatic heavy atom count
6
Fraction Csp3
0.17
Rotatable bonds
1
H-bond acceptors
2
H-bond donors
1
Molar refractivity
32.09
TPSA
38.91
LogP / Solubility
WLOGP
0.68
MLOGP
0.59
XLogP3
0.1
Consensus LogP
0.46
Log S (ESOL)
-1.48
Class (ESOL)
Soluble
Log S (Ali)
-1.08
Class (Ali)
Soluble
Log S (SILICOS-IT)
-1.16
Class (SILICOS-IT)
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)
-3.01
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
No
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
1.5
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2-[2-[2-Chloro-3-[2-(1,3-dihydro-1,3,3-trimethyl-2H-indol-2-ylidene)ethylidene]-1-cyclohexen-1-yl]ethnyl]-1,3,3-trimethyl-3H-indolium 4-methylbenzenesulfonate
- CAS RN: 205744-92-9
- Product Code: starshine_CAS205744-92-9
- Purity/Analytical method: >99.0%
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![CAS 205744-92-9 2-[2-[2-Chloro-3-[2-(1,3-dihydro-1,3,3-trimethyl-2H-indol-2-ylidene)ethylidene]-1-cyclohexen-1-yl]ethnyl]-1,3,3-trimethyl-3H-indolium 4-methylbenzenesulfonate molecular structure](https://starshinechemical.com/wp-content/uploads/2023/05/205744-92-9.gif)
