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CAS 39959-78-9 1-(2,3-Dichlorophenyl)-N-MethylMethanaMine hydrochloride molecular structure lightbox
CAS RN: 39959-78-9

1-(2,3-Dichlorophenyl)-N-MethylMethanaMine hydrochloride

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1 package records0 with current stock1 grade group
Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20251001 100mg / 250mg / 1g / 5g Out of stock 8-10 business days Inquiry
  • Product code: starshine_CAS39959-78-9
  • Purity/Analytical Methods: >99.0%
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39959-78-9 / 1-(2,3-dichlorophenyl)-N-methylmethanamine;hydrochloride

Standard CAS: 39959-78-9 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
39959-78-9
Multi CAS
No
Molecular Formula
C8H10CL3N
Molecular Weight
226.500000
Exact Mass
224.987882
InChI
InChI=1S/C8H9Cl2N.ClH/c1-11-5-6-3-2-4-7(9)8(6)10;/h2-4,11H,5H2,1H3;1H
InChIKey
RXTDNTZBTSXQQR-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
12
Aromatic heavy atom count
6
Fraction Csp3
0.25
Rotatable bonds
2
H-bond acceptors
1
H-bond donors
1
Molar refractivity
56.47
TPSA
12.03

LogP / Solubility

WLOGP
3.13
MLOGP
2.76
XLogP3
3.13
Consensus LogP
3.01
Log S (ESOL)
-3.46
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.68
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
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-1.88

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
1.5

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