CAS RN: 1185303-60-9
4-(3-Fluorophenoxy)-2-methylaniline hydrochloride
Product Availability
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3 package records3 with current stock1 grade group
- Product code: starshine_CAS1185303-60-9
- Purity/Analytical Methods: >99.0%
1185303-60-9 / 4-(3-fluorophenoxy)-2-methylaniline;hydrochloride
4-(3-FLUOROPHENOXY)-2-METHYLANILINE HYDROCHLORIDE | MFCD11506383 | 4-(3-fluorophenoxy)-2-methylaniline;hydrochloride
Basic Information
CAS
1185303-60-9
Multi CAS
No
Molecular Formula
C13H13ClFNO
Molecular Weight
253.700000
Exact Mass
253.066970
SMILES
CC1=C(C=CC(=C1)OC2=CC(=CC=C2)F)N.Cl
InChI
InChI=1S/C13H12FNO.ClH/c1-9-7-12(5-6-13(9)15)16-11-4-2-3-10(14)8-11;/h2-8H,15H2,1H3;1H
InChIKey
JMWDYKUUFCCWLD-UHFFFAOYSA-N
Synonyms
4-(3-FLUOROPHENOXY)-2-METHYLANILINE HYDROCHLORIDE
MFCD11506383
4-(3-fluorophenoxy)-2-methylaniline;hydrochloride
AKOS015849652
SB81529
Computed Properties
Structural Parameters
Heavy atom count
17
Aromatic heavy atom count
12
Fraction Csp3
0.08
Rotatable bonds
2
H-bond acceptors
2
H-bond donors
1
Molar refractivity
69.31
TPSA
35.25
LogP / Solubility
WLOGP
3.93
MLOGP
3.47
XLogP3
3.93
Consensus LogP
3.78
Log S (ESOL)
-4.28
Class (ESOL)
Slightly soluble
Log S (Ali)
-4.48
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-4.81
Class (SILICOS-IT)
Slightly soluble
ADME
GI absorption
High
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
No
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-1.48
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
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