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 |
108857-24-5 / 2-amino-5-iodo-3-methylbenzoic acid
2-Amino-5-iodo-3-methylbenzoic Acid | DTXSID80459552 | RefChem:255715
Basic Information
CAS
108857-24-5
Multi CAS
No
Molecular Formula
C8H8INO2
Molecular Weight
277.060000
Exact Mass
276.959980
SMILES
CC1=CC(=CC(=C1N)C(=O)O)I
InChI
InChI=1S/C8H8INO2/c1-4-2-5(9)3-6(7(4)10)8(11)12/h2-3H,10H2,1H3,(H,11,12)
InChIKey
WFKOJKHXWWNXPK-UHFFFAOYSA-N
Synonyms
2-Amino-5-iodo-3-methylbenzoic Acid
DTXSID80459552
RefChem:255715
DTXCID90410371
2-Amino-5-iodo-3-methylbenzenecarboxylic acid
Computed Properties
Structural Parameters
Heavy atom count
12
Aromatic heavy atom count
6
Fraction Csp3
0.12
Rotatable bonds
1
H-bond acceptors
2
H-bond donors
2
Molar refractivity
55.27
TPSA
63.32
LogP / Solubility
WLOGP
1.88
MLOGP
1.66
XLogP3
3.9
Consensus LogP
2.48
Log S (ESOL)
-3.05
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.19
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.14
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
Yes
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-3.08
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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