CAS RN: 2313230-37-2
methyl 5-amino-4-iodo-2-((methylsulfonyl)methyl)benzoate
- Product code: SSC-112635
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 |
2313230-37-2 / methyl 5-amino-4-iodo-2-(methylsulfonylmethyl)benzoate
Basic Information
CAS
2313230-37-2
Multi CAS
No
Molecular Formula
C10H12INO4S
Molecular Weight
369.180000
Exact Mass
368.953180
SMILES
COC(=O)C1=CC(=C(C=C1CS(=O)(=O)C)I)N
InChI
InChI=1S/C10H12INO4S/c1-16-10(13)7-4-9(12)8(11)3-6(7)5-17(2,14)15/h3-4H,5,12H2,1-2H3
InChIKey
JMUFABVDYAWEGI-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
17
Aromatic heavy atom count
6
Fraction Csp3
0.3
Rotatable bonds
3
H-bond acceptors
5
H-bond donors
1
Molar refractivity
73.46
TPSA
86.46
LogP / Solubility
WLOGP
1.2
MLOGP
1.08
XLogP3
0.9
Consensus LogP
1.06
Log S (ESOL)
-2.95
Class (ESOL)
Moderately soluble
Log S (Ali)
-3.46
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.42
Class (SILICOS-IT)
Poorly soluble
ADME
GI absorption
High
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-4.12
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
1.5
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