CAS RN: 13726-14-2
4-Chloro-3-methoxyaniline
Product Availability
Choose a grade to view its available package options.
1 package records1 with current stock1 grade group
| Batch No. | Package | Availability | Warehouse | Lead Time | Inquiry |
|---|---|---|---|---|---|
| Batchno.20260403 | 1g / 5g / 25g | Confirm by inquiry | Shandong | 5-7 business days | Inquiry |
- Product code: ICTC1774
- Purity/Analytical Methods: >98.0%(GC)(T)
13726-14-2 / 4-chloro-3-methoxyaniline
Basic Information
CAS
13726-14-2
Multi CAS
No
Molecular Formula
C7H8ClNO
Molecular Weight
157.600000
Exact Mass
157.029442
SMILES
COC1=C(C=CC(=C1)N)Cl
InChI
InChI=1S/C7H8ClNO/c1-10-7-4-5(9)2-3-6(7)8/h2-4H,9H2,1H3
InChIKey
LNKBDFVSILQKSI-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
10
Aromatic heavy atom count
6
Fraction Csp3
0.14
Rotatable bonds
1
H-bond acceptors
2
H-bond donors
1
Molar refractivity
42.42
TPSA
35.25
LogP / Solubility
WLOGP
1.93
MLOGP
1.69
XLogP3
2
Consensus LogP
1.87
Log S (ESOL)
-2.41
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.25
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.41
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)
-2.31
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
No
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
1.5
Safety & Transport
Pictogram(s)
Acute Toxic
Irritant
Health Hazard
Signal
Danger
GHS Hazard Statements
H301 (85.7%): Toxic if swallowed [Danger Acute toxicity, oral]
H302 (14.3%): Harmful if swallowed [Warning Acute toxicity, oral]
H311 (85.7%): Toxic in contact with skin [Danger Acute toxicity, dermal]
H312 (14.3%): Harmful in contact with skin [Warning Acute toxicity, dermal]
H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation]
Precautionary Statement Codes
P260, P261, P262, P264, P264+P265, P270, P271, P280, P301+P316, P301+P317, P302+P352, P304+P340, P305+P351+P338, P316, P317, P319, P321, P330, P332+P317, P337+P317, P361+P364, P362+P364, P403+P233, P405, and P501
