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CAS 1213041-18-9 (R)-1-(4-Chloro-2-methylphenyl)ethanamine molecular structure lightbox
CAS RN: 1213041-18-9

(R)-1-(4-Chloro-2-methylphenyl)ethanamine

Product Availability

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1 package records0 with current stock1 grade group
Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20260527 100mg / 250mg Out of stock 15 business days Inquiry
  • Product code: LINR901025
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1213041-18-9 / (1R)-1-(4-chloro-2-methylphenyl)ethanamine;hydrochloride

1-(4-chloro-2-methylphenyl)ethanamine | 1-(4-CHLORO-2-METHYLPHENYL)ETHAN-1-AMINE | MFCD18701804

Standard CAS: 1213041-18-9 Multi CAS: Yes
Basic Information Computed Properties

Basic Information

CAS
1213041-18-9
Multi CAS
Yes
Molecular Formula
C9H13Cl2N
Molecular Weight
206.110000
Exact Mass
205.042505
SMILES
CC1=C(C=CC(=C1)Cl)[C@@H](C)N.Cl
InChI
InChI=1S/C9H12ClN.ClH/c1-6-5-8(10)3-4-9(6)7(2)11;/h3-5,7H,11H2,1-2H3;1H/t7-;/m1./s1
InChIKey
FAAKQSKVORTCAV-OGFXRTJISA-N
Synonyms
1-(4-chloro-2-methylphenyl)ethanamine 1-(4-CHLORO-2-METHYLPHENYL)ETHAN-1-AMINE MFCD18701804 SCHEMBL8207699 AKOS006344081

Computed Properties

Structural Parameters

Heavy atom count
12
Aromatic heavy atom count
6
Fraction Csp3
0.33
Rotatable bonds
1
H-bond acceptors
1
H-bond donors
1
Molar refractivity
56.04
TPSA
26.02

LogP / Solubility

WLOGP
3.09
MLOGP
2.72
XLogP3
3.09
Consensus LogP
2.97
Log S (ESOL)
-3.37
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.48
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.68
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)
-1.78

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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