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CAS 29850-85-9 [(1R)-1-(4-CHLOROPHENYL)ETHYL]METHYLAMINE HYDROCHLORIDE molecular structure lightbox
CAS RN: 29850-85-9

[(1R)-1-(4-CHLOROPHENYL)ETHYL]METHYLAMINE HYDROCHLORIDE

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1 package records0 with current stock1 grade group
Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20260610 100mg / 250mg / 1g Out of stock 5-7 business days Inquiry
  • Product code: starshine_CAS29850-85-9
  • Purity/Analytical Methods: >99.0%
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29850-85-9 / 1-(4-chlorophenyl)-N-methylethanamine;hydrochloride

Standard CAS: 29850-85-9 Multi CAS: Yes
Basic Information Computed Properties

Basic Information

CAS
29850-85-9
Multi CAS
Yes
Molecular Formula
C9H13CL2N
Molecular Weight
206.110000
Exact Mass
205.042505
InChI
InChI=1S/C9H12ClN.ClH/c1-7(11-2)8-3-5-9(10)6-4-8;/h3-7,11H,1-2H3;1H
InChIKey
FNFAFYJSZXBEBR-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
12
Aromatic heavy atom count
6
Fraction Csp3
0.33
Rotatable bonds
2
H-bond acceptors
1
H-bond donors
1
Molar refractivity
56.17
TPSA
12.03

LogP / Solubility

WLOGP
3.04
MLOGP
2.68
XLogP3
3.04
Consensus LogP
2.92
Log S (ESOL)
-3.27
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.45
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.76
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)
-1.82

Drug-likeness / Medicinal Chemistry

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

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