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CAS 1213893-93-6 (1S)-1-(2-CHLORO-4-METHYLPHENYL)ETHYLAMINE molecular structure lightbox
CAS RN: 1213893-93-6

(1S)-1-(2-CHLORO-4-METHYLPHENYL)ETHYLAMINE

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1 package records0 with current stock1 grade group
Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20250812 100mg / 250mg / 1g Out of stock 8-10 business days Inquiry
  • Product code: starshine_CAS1213893-93-6
  • Purity/Analytical Methods: >99.0%
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1213893-93-6 / (1S)-1-(2-chloro-4-methylphenyl)ethanamine

Standard CAS: 1213893-93-6 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
1213893-93-6
Multi CAS
No
Molecular Formula
C9H12ClN
Molecular Weight
169.650000
Exact Mass
169.065827
SMILES
CC1=CC(=C(C=C1)[C@H](C)N)Cl
InChI
InChI=1S/C9H12ClN/c1-6-3-4-8(7(2)11)9(10)5-6/h3-5,7H,11H2,1-2H3/t7-/m0/s1
InChIKey
PJFZTYSTOJIEFB-ZETCQYMHSA-N

Computed Properties

Structural Parameters

Heavy atom count
11
Aromatic heavy atom count
6
Fraction Csp3
0.33
Rotatable bonds
1
H-bond acceptors
1
H-bond donors
1
Molar refractivity
48.79
TPSA
26.02

LogP / Solubility

WLOGP
2.67
MLOGP
2.34
XLogP3
2.2
Consensus LogP
2.4
Log S (ESOL)
-2.91
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.88
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-3.1
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)
-1.86

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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