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 | Shenzhen | Inquiry |
1173149-43-3 / ethyl 2-isocyano-2-(4-methylphenyl)sulfonylacetate
1-ETHOXYCARBONYL-1-TOSYLMETHYL ISOCYANIDE | ethyl 2-isocyano-2-(4-methylphenyl)sulfonylacetate | SCHEMBL29952268
Basic Information
CAS
1173149-43-3
Multi CAS
Yes
Molecular Formula
C12H13NO4S
Molecular Weight
267.300000
Exact Mass
267.056529
SMILES
CCOC(=O)C([N+]#[C-])S(=O)(=O)C1=CC=C(C=C1)C
InChI
InChI=1S/C12H13NO4S/c1-4-17-12(14)11(13-3)18(15,16)10-7-5-9(2)6-8-10/h5-8,11H,4H2,1-2H3
InChIKey
PODKTWHPEJPYLH-UHFFFAOYSA-N
Synonyms
1-ETHOXYCARBONYL-1-TOSYLMETHYL ISOCYANIDE
ethyl 2-isocyano-2-(4-methylphenyl)sulfonylacetate
SCHEMBL29952268
AB19015
SB31001
Computed Properties
Structural Parameters
Heavy atom count
18
Aromatic heavy atom count
6
Fraction Csp3
0.33
Rotatable bonds
4
H-bond acceptors
4
Molar refractivity
65.39
TPSA
64.8
LogP / Solubility
WLOGP
1.58
MLOGP
1.4
XLogP3
1.8
Consensus LogP
1.59
Log S (ESOL)
-2.47
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.89
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-3.19
Class (SILICOS-IT)
Poorly 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)
-3.23
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
Yes
Synthetic Accessibility
2
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