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: 10g
- 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 |
|---|---|---|---|---|
| 10g | ≥95% | 0 Out of Stock | Shanghai | Inquiry |
1074-68-6 / 2-methylsulfanylpyrimidine-4-carbaldehyde
2-Methylsulfanylpyrimidine-4-carbaldehyde | 2-(methylthio)pyrimidine-4-carbaldehyde | 2-Methylsulfanyl-pyrimidine-4-carbaldehyde
Basic Information
CAS
1074-68-6
Multi CAS
No
Molecular Formula
C6H6N2OS
Molecular Weight
154.190000
Exact Mass
154.020084
SMILES
CSC1=NC=CC(=N1)C=O
InChI
InChI=1S/C6H6N2OS/c1-10-6-7-3-2-5(4-9)8-6/h2-4H,1H3
InChIKey
QGJXHPACBLAFFJ-UHFFFAOYSA-N
Synonyms
2-Methylsulfanylpyrimidine-4-carbaldehyde
2-(methylthio)pyrimidine-4-carbaldehyde
2-Methylsulfanyl-pyrimidine-4-carbaldehyde
2-(methylsulfanyl)pyrimidine-4-carbaldehyde
MFCD02683211
Computed Properties
Structural Parameters
Heavy atom count
10
Aromatic heavy atom count
6
Fraction Csp3
0.17
Rotatable bonds
2
H-bond acceptors
4
Molar refractivity
39.2
TPSA
42.85
LogP / Solubility
WLOGP
1.01
MLOGP
0.88
XLogP3
0.8
Consensus LogP
0.9
Log S (ESOL)
-1.74
Class (ESOL)
Soluble
Log S (Ali)
-1.55
Class (Ali)
Soluble
Log S (SILICOS-IT)
-1.74
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)
-2.94
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
