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 | Hong Kong | Inquiry |
1098619-73-8 / methyl 2,6-dichloro-4-iodobenzoate
METHYL 2,6-DICHLORO-4-IODOBENZOATE | MFCD13194679 | Methyl2,6-dichloro-4-iodobenzoate
Basic Information
CAS
1098619-73-8
Multi CAS
No
Molecular Formula
C8H5Cl2IO2
Molecular Weight
330.930000
Exact Mass
329.871130
SMILES
COC(=O)C1=C(C=C(C=C1Cl)I)Cl
InChI
InChI=1S/C8H5Cl2IO2/c1-13-8(12)7-5(9)2-4(11)3-6(7)10/h2-3H,1H3
InChIKey
WCQMCRSLVDSVIK-UHFFFAOYSA-N
Synonyms
METHYL 2,6-DICHLORO-4-IODOBENZOATE
MFCD13194679
Methyl2,6-dichloro-4-iodobenzoate
methyl 2,6-dichloro-4-iodo-benzoate
2,6-dichloro-4-iodoBenzoic acid methyl ester
Computed Properties
Structural Parameters
Heavy atom count
13
Aromatic heavy atom count
6
Fraction Csp3
0.12
Rotatable bonds
1
H-bond acceptors
2
Molar refractivity
60.52
TPSA
26.3
LogP / Solubility
WLOGP
3.38
MLOGP
2.99
XLogP3
3.4
Consensus LogP
3.26
Log S (ESOL)
-4.3
Class (ESOL)
Slightly soluble
Log S (Ali)
-4.72
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-4.74
Class (SILICOS-IT)
Slightly soluble
ADME
GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
Yes
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-2.34
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
1.5
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