![CAS 1092352-49-2 4-CHLORO-2-(METHYLTHIO)-7H-PYRROLO[2,3-D]PYRIMIDINE molecular structure](https://starshinechemical.com/wp-content/uploads/2023/05/1092352-49-2.gif)
CAS RN: 1092352-49-2
4-CHLORO-2-(METHYLTHIO)-7H-PYRROLO[2,3-D]PYRIMIDINE
- Product code: SSC-010416
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: 0.25g
- 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 |
|---|---|---|---|---|
| 0.25g | ≥95% | 0 Out of Stock | Beijing | Inquiry |
1092352-49-2 / 4-chloro-7H-pyrrolo[2,3-d]pyrimidin-5-amine
4-CHLORO-7H-PYRROLO[2,3-D]PYRIMIDIN-5-AMINE | MFCD11518921 | SCHEMBL2323682
Basic Information
CAS
1092352-49-2
Multi CAS
No
Molecular Formula
C6H5ClN4
Molecular Weight
168.580000
Exact Mass
168.020274
SMILES
C1=C(C2=C(N1)N=CN=C2Cl)N
InChI
InChI=1S/C6H5ClN4/c7-5-4-3(8)1-9-6(4)11-2-10-5/h1-2H,8H2,(H,9,10,11)
InChIKey
KAUCHHKKEDFVMC-UHFFFAOYSA-N
Synonyms
4-CHLORO-7H-PYRROLO[2,3-D]PYRIMIDIN-5-AMINE
MFCD11518921
SCHEMBL2323682
SCHEMBL2323688
DTXSID50621168
Computed Properties
Structural Parameters
Heavy atom count
11
Aromatic heavy atom count
9
H-bond acceptors
3
H-bond donors
2
Molar refractivity
43.31
TPSA
67.59
LogP / Solubility
WLOGP
1.19
MLOGP
1.05
XLogP3
0.9
Consensus LogP
1.05
Log S (ESOL)
-2.24
Class (ESOL)
Moderately soluble
Log S (Ali)
-1.8
Class (Ali)
Soluble
Log S (SILICOS-IT)
-1.75
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)
-2.9
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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