![CAS 1196153-06-6 2-Chloro-5,6,7,8-tetrahydro-pyrido[3,4-d]pyriMidine molecular structure](https://starshinechemical.com/wp-content/uploads/2023/05/1196153-06-6.gif)
CAS RN: 1196153-06-6
2-Chloro-5,6,7,8-tetrahydro-pyrido[3,4-d]pyriMidine
- Product code: SSC-020217
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 |
1196153-06-6 / 2-chloro-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidine
2-Chloro-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidine | 2-Chloro-5,6,7,8-tetrahydro-pyrido[3,4-d]pyrimidine | MFCD13189540
Basic Information
CAS
1196153-06-6
Multi CAS
Yes
Molecular Formula
C7H8ClN3
Molecular Weight
169.610000
Exact Mass
169.040675
SMILES
C1CNCC2=NC(=NC=C21)Cl
InChI
InChI=1S/C7H8ClN3/c8-7-10-3-5-1-2-9-4-6(5)11-7/h3,9H,1-2,4H2
InChIKey
YMJIKGJKYMEOCM-UHFFFAOYSA-N
Synonyms
2-Chloro-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidine
2-Chloro-5,6,7,8-tetrahydro-pyrido[3,4-d]pyrimidine
MFCD13189540
SCHEMBL26640418
DTXSID10733756
Computed Properties
Structural Parameters
Heavy atom count
11
Aromatic heavy atom count
6
Fraction Csp3
0.43
H-bond acceptors
3
H-bond donors
1
Molar refractivity
42.45
TPSA
37.81
LogP / Solubility
WLOGP
0.78
MLOGP
0.68
XLogP3
0.6
Consensus LogP
0.69
Log S (ESOL)
-1.78
Class (ESOL)
Soluble
Log S (Ali)
-1.51
Class (Ali)
Soluble
Log S (SILICOS-IT)
-1.41
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)
-3.2
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
No
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
1.5
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