CAS RN: 1708974-56-4
2-(dimethoxymethyl)-5,6,7,8-tetrahydro-1,8-naphthyridine-3-carbaldehyde
- Product code: SSC-075276
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: 5g
- 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 |
|---|---|---|---|---|
| 5g | ＞97% | 0 Out of Stock | Shenzhen | Inquiry |
1708974-56-4 / 2-(dimethoxymethyl)-5,6,7,8-tetrahydro-1,8-naphthyridine-3-carbaldehyde
Basic Information
CAS
1708974-56-4
Multi CAS
No
Molecular Formula
C12H16N2O3
Molecular Weight
236.270000
Exact Mass
236.116092
SMILES
COC(C1=C(C=C2CCCNC2=N1)C=O)OC
InChI
InChI=1S/C12H16N2O3/c1-16-12(17-2)10-9(7-15)6-8-4-3-5-13-11(8)14-10/h6-7,12H,3-5H2,1-2H3,(H,13,14)
InChIKey
JWURLOWFGMUYHX-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
17
Aromatic heavy atom count
6
Fraction Csp3
0.5
Rotatable bonds
4
H-bond acceptors
5
H-bond donors
1
Molar refractivity
63.19
TPSA
60.45
LogP / Solubility
WLOGP
1.54
MLOGP
1.36
XLogP3
0.7
Consensus LogP
1.2
Log S (ESOL)
-2.27
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.61
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.96
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)
-3.07
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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![CAS 1709823-61-9 Urea, N-[4-[7-[(2,6-difluorophenyl)methyl]-3-[(dimethylamino)methyl]-4,5,6,7-tetrahydro-5-(6-methoxy-3-pyridazinyl)-4,6-dioxo-2H-pyrazolo[3,4-d]pyrimidin-2-yl]phenyl]-N’-methoxy- molecular structure](https://starshinechemical.com/wp-content/uploads/2023/05/1709823-61-9.gif)
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