CAS RN: 139102-37-7
4-Iodo-2-methoxybenzaldehyde
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3 package records3 with current stock1 grade group
- Product code: starshine_CAS139102-37-7
- Purity/Analytical Methods: >99.0%
139102-37-7 / 4-iodo-2-methoxybenzaldehyde
Basic Information
CAS
139102-37-7
Multi CAS
No
Molecular Formula
C8H7IO2
Molecular Weight
262.040000
Exact Mass
261.949080
SMILES
COC1=C(C=CC(=C1)I)C=O
InChI
InChI=1S/C8H7IO2/c1-11-8-4-7(9)3-2-6(8)5-10/h2-5H,1H3
InChIKey
ZDNOHFJWXJKIJF-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
11
Aromatic heavy atom count
6
Fraction Csp3
0.12
Rotatable bonds
2
H-bond acceptors
2
Molar refractivity
51.1
TPSA
26.3
LogP / Solubility
WLOGP
2.11
MLOGP
1.87
XLogP3
2
Consensus LogP
1.99
Log S (ESOL)
-3.07
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.23
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.36
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)
-2.82
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
Safety & Transport
Pictogram(s)
Irritant
Signal
Warning
GHS Hazard Statements
H302 (100%): Harmful if swallowed [Warning Acute toxicity, oral]
H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation]
H319 (100%): Causes serious eye irritation [Warning Serious eye damage/eye irritation]
H335 (100%): 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, P319, P321, P330, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501
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