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CAS 51586-22-2 Benzenemethanamine, 2-chloro-N,.alpha.-dimethyl- molecular structure lightbox
CAS RN: 51586-22-2

Benzenemethanamine, 2-chloro-N,.alpha.-dimethyl-

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1 package records1 with current stock1 grade group
Batch No.PackageAvailabilityWarehouseLead TimeInquiry
Batchno.20260423 100mg / 250mg / 1g Confirm by inquiry Shanghai 5-7 business days Inquiry
  • Product code: starshine_CAS51586-22-2
  • Purity/Analytical Methods: >99.0%
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51586-22-2 / 1-(2-chlorophenyl)-N-methylethanamine

Standard CAS: 51586-22-2 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
51586-22-2
Multi CAS
No
Molecular Formula
C9H12CLN
Molecular Weight
169.650000
Exact Mass
169.065827
InChI
InChI=1S/C9H12ClN/c1-7(11-2)8-5-3-4-6-9(8)10/h3-7,11H,1-2H3
InChIKey
UEVNECVWVMFIRG-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
11
Aromatic heavy atom count
6
Fraction Csp3
0.33
Rotatable bonds
2
H-bond acceptors
1
H-bond donors
1
Molar refractivity
48.93
TPSA
12.03

LogP / Solubility

WLOGP
2.62
MLOGP
2.3
XLogP3
2.3
Consensus LogP
2.41
Log S (ESOL)
-2.81
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.84
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-3.18
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)
-1.89

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
No
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
2

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