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CAS 1213460-65-1 (1S)-1-(3-CHLORO-4-METHYLPHENYL)ETHYLAMINE-HCl molecular structure lightbox
CAS RN: 1213460-65-1

(1S)-1-(3-CHLORO-4-METHYLPHENYL)ETHYLAMINE-HCl

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1 package records0 with current stock1 grade group
Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20250531 100mg / 250mg Out of stock 5-7 business days Inquiry
  • Product code: starshine_CAS1213460-65-1
  • Purity/Analytical Methods: >99.0%
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1213460-65-1 / (1S)-1-(3-chloro-4-methylphenyl)ethanamine;hydrochloride

1-(3-chloro-4-methylphenyl)ethan-1-amine | MFCD18702551 | 1-(3-chloro-4-methylphenyl)ethanamine

Standard CAS: 1213460-65-1 Multi CAS: Yes
Basic Information Computed Properties

Basic Information

CAS
1213460-65-1
Multi CAS
Yes
Molecular Formula
C9H13Cl2N
Molecular Weight
206.110000
Exact Mass
205.042505
SMILES
CC1=C(C=C(C=C1)[C@H](C)N)Cl.Cl
InChI
InChI=1S/C9H12ClN.ClH/c1-6-3-4-8(7(2)11)5-9(6)10;/h3-5,7H,11H2,1-2H3;1H/t7-;/m0./s1
InChIKey
HNXIRJOFFYIHSG-FJXQXJEOSA-N
Synonyms
1-(3-chloro-4-methylphenyl)ethan-1-amine MFCD18702551 1-(3-chloro-4-methylphenyl)ethanamine 3-Chloro-alpha,4-dimethylbenzenemethanamine Benzenemethanamine, 3-chloro-alpha,4-dimethyl-, (alphaR)-

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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