CAS RN: 1083274-36-5
Isothiazole-3-carbaldehyde, 5-Methyl-
Product Availability
Choose a grade to view its available package options.
4 package records3 with current stock1 grade group
- Product code: SSC-009709
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 | Beijing | Inquiry |
1083274-36-5 / 5-methyl-1,2-thiazole-3-carbaldehyde
5-Methyl-isothiazole-3-carbaldehyde | 5-methylisothiazole-3-carbaldehyde | 5-methyl-1,2-thiazole-3-carbaldehyde
Basic Information
CAS
1083274-36-5
Multi CAS
No
Molecular Formula
C5H5NOS
Molecular Weight
127.170000
Exact Mass
127.009185
SMILES
CC1=CC(=NS1)C=O
InChI
InChI=1S/C5H5NOS/c1-4-2-5(3-7)6-8-4/h2-3H,1H3
InChIKey
HUUDDKIGWVAZNJ-UHFFFAOYSA-N
Synonyms
5-Methyl-isothiazole-3-carbaldehyde
5-methylisothiazole-3-carbaldehyde
5-methyl-1,2-thiazole-3-carbaldehyde
Isothiazole-3-carbaldehyde, 5-methyl-
MFCD10700238
Computed Properties
Structural Parameters
Heavy atom count
8
Aromatic heavy atom count
5
Fraction Csp3
0.2
Rotatable bonds
1
H-bond acceptors
3
Molar refractivity
32.24
TPSA
29.96
LogP / Solubility
WLOGP
1.26
MLOGP
1.1
XLogP3
1.2
Consensus LogP
1.19
Log S (ESOL)
-1.82
Class (ESOL)
Soluble
Log S (Ali)
-1.52
Class (Ali)
Soluble
Log S (SILICOS-IT)
-1.66
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)
-2.6
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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