Verified Factory Data
Supply Overview & Packaging Options
Packaging options, recorded purity, stock quantity and ship-from location below are generated from the current factory data table for this CAS.
- Pack sizes on record: 1g, 5g, 10g, 25g, 100g
- Available purity: >97%
- Inventory rows with stock: 1
- Bulk packaging: confirmed by inquiry
Available Pack Sizes & Stock
Specific stock quantities are shown below. Price is not displayed online and is confirmed by inquiry.
| Pack Size | Recorded Purity | Available Qty | Ship From | Inquiry |
|---|---|---|---|---|
| 1g | >97% | 1 In Stock | Hong Kong | Inquiry |
| 5g | >97% | 0 Out of Stock | Beijing | Inquiry |
| 10g | >97% | 0 Out of Stock | Shanghai | Inquiry |
| 25g | >97% | 0 Out of Stock | Hong Kong | Inquiry |
| 100g | >97% | 0 Out of Stock | Beijing | Inquiry |
112197-15-6 / 3-iodo-2-methoxypyridine
3-Iodo-2-methoxypyridine | DTXSID90426558 | RefChem:94429
Basic Information
CAS
112197-15-6
Multi CAS
No
Molecular Formula
C6H6INO
Molecular Weight
235.020000
Exact Mass
234.949410
SMILES
COC1=C(C=CC=N1)I
InChI
InChI=1S/C6H6INO/c1-9-6-5(7)3-2-4-8-6/h2-4H,1H3
InChIKey
BXCHJERCAUZLOE-UHFFFAOYSA-N
Synonyms
3-Iodo-2-methoxypyridine
DTXSID90426558
RefChem:94429
DTXCID70377392
622-890-5
Computed Properties
Structural Parameters
Heavy atom count
9
Aromatic heavy atom count
6
Fraction Csp3
0.17
Rotatable bonds
1
H-bond acceptors
2
Molar refractivity
43.51
TPSA
22.12
LogP / Solubility
WLOGP
1.69
MLOGP
1.5
XLogP3
1.8
Consensus LogP
1.66
Log S (ESOL)
-2.79
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.71
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.71
Class (SILICOS-IT)
Moderately 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)
-2.95
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
Safety & Transport
Pictogram(s)
Corrosive
Irritant
Signal
Danger
GHS Hazard Statements
H302 (87%): Harmful if swallowed [Warning Acute toxicity, oral]
H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation]
H318 (87%): Causes serious eye damage [Danger Serious eye damage/eye irritation]
H319 (13%): Causes serious eye irritation [Warning Serious eye damage/eye irritation]
H335 (97.8%): May cause respiratory irritation [Warning Specific target organ toxicity, single exposure; Respiratory tract irritation]
Precautionary Statement Codes
P261, P264, P264+P265, P270, P271, P280, P301+P317, P302+P352, P304+P340, P305+P351+P338, P305+P354+P338, P317, P319, P321, P330, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501
