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CAS 1335049-54-1 4-(((1r,4r)-4-aminocyclohexyl)oxy)-2-chlorobenzonitrile hydrochloride molecular structure lightbox
CAS RN: 1335049-54-1

4-(((1r,4r)-4-aminocyclohexyl)oxy)-2-chlorobenzonitrile hydrochloride

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Batchno.20250204 100mg / 250mg Confirm by inquiry Shanghai Inquiry
  • Product code: starshine_CAS1335049-54-1
  • Purity/Analytical Methods: >99.0%
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1335049-54-1 / 4-(4-aminocyclohexyl)oxy-2-chlorobenzonitrile;hydrochloride

Standard CAS: 1335049-54-1 Multi CAS: No
Basic Information Computed Properties Safety & Transport

Basic Information

CAS
1335049-54-1
Multi CAS
No
Molecular Formula
C13H16Cl2N2O
Molecular Weight
287.180000
Exact Mass
286.063969
SMILES
C1CC(CCC1N)OC2=CC(=C(C=C2)C#N)Cl.Cl
InChI
InChI=1S/C13H15ClN2O.ClH/c14-13-7-12(4-1-9(13)8-15)17-11-5-2-10(16)3-6-11;/h1,4,7,10-11H,2-3,5-6,16H2;1H
InChIKey
OTDXWZDXJFKORN-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
18
Aromatic heavy atom count
6
Fraction Csp3
0.46
Rotatable bonds
2
H-bond acceptors
3
H-bond donors
1
Molar refractivity
74.27
TPSA
59.04

LogP / Solubility

WLOGP
3.28
MLOGP
2.9
XLogP3
3.28
Consensus LogP
3.15
Log S (ESOL)
-3.8
Class (ESOL)
Poorly soluble
Log S (Ali)
-4.28
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-4.49
Class (SILICOS-IT)
Slightly soluble

ADME

GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-2.14

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
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] H312 (100%): Harmful in contact with skin [Warning Acute toxicity, dermal] H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation] H319 (100%): Causes serious eye irritation [Warning Serious eye damage/eye irritation] H332 (100%): Harmful if inhaled [Warning Acute toxicity, inhalation]
Precautionary Statement Codes
P261, P264, P264+P265, P270, P271, P280, P301+P317, P302+P352, P304+P340, P305+P351+P338, P317, P319, P321, P330, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501

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