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CAS 13066-01-8 4-(2-METHOXYPHENOXY)ANILINE molecular structure lightbox
CAS RN: 13066-01-8

4-(2-METHOXYPHENOXY)ANILINE

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6 package records6 with current stock2 grade groups
Batch No.PackageAvailabilityWarehouseInquiry
Batchno.20250429 1g In stock Inquiry
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Batchno.20250322 100mg In stock Shanghai Inquiry
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Batchno.20250531 250mg In stock Shanghai, Wuhan Inquiry
Batchno.20260531 5g In stock Tianjin, Wuhan Inquiry
  • Product code: starshine_CAS13066-01-8
  • Purity/Analytical Methods: >99.0%
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13066-01-8 / 4-(2-methoxyphenoxy)aniline

Standard CAS: 13066-01-8 Multi CAS: No
Basic Information Computed Properties Safety & Transport

Basic Information

CAS
13066-01-8
Multi CAS
No
Molecular Formula
C13H13NO2
Molecular Weight
215.250000
Exact Mass
215.094629
SMILES
COC1=CC=CC=C1OC2=CC=C(C=C2)N
InChI
InChI=1S/C13H13NO2/c1-15-12-4-2-3-5-13(12)16-11-8-6-10(14)7-9-11/h2-9H,14H2,1H3
InChIKey
XFOFRBMGVDBINH-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
16
Aromatic heavy atom count
12
Fraction Csp3
0.08
Rotatable bonds
3
H-bond acceptors
3
H-bond donors
1
Molar refractivity
63.92
TPSA
44.48

LogP / Solubility

WLOGP
3.07
MLOGP
2.7
XLogP3
2.2
Consensus LogP
2.66
Log S (ESOL)
-3.47
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.54
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.97
Class (SILICOS-IT)
Poorly soluble

ADME

GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-1.85

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
PAINS alerts
1
Brenk alerts
1
Leadlikeness
No
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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