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CAS 66399-57-3 [(1S)-1-(4-CHLOROPHENYL)ETHYL]METHYLAMINE molecular structure lightbox
CAS RN: 66399-57-3

[(1S)-1-(4-CHLOROPHENYL)ETHYL]METHYLAMINE

  • Product code: SSC-176079
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Historical Factory Record

Historical Supply Reference

This product has historical factory records. Recorded pack sizes and purity can be used as a supply reference, while project-specific availability is confirmed by inquiry.

  • Pack sizes on record: 0.1g
  • Available purity: ≥95%
  • Inventory rows with stock: 0
  • Bulk packaging: confirmed by inquiry
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Reference Pack Sizes

Reference pack sizes are shown below. Final availability, packaging and delivery schedule are confirmed by inquiry.

Recorded sizes, purity and stock details for CAS 66399-57-3
Pack Size Recorded Purity Available Qty Ship From Inquiry
0.1g ≥95% 0 Out of Stock Shanghai Inquiry

66399-57-3 / 1-(4-chlorophenyl)-N-methylethanamine

Standard CAS: 66399-57-3 Multi CAS: Yes
Basic Information Computed Properties

Basic Information

CAS
66399-57-3
Multi CAS
Yes
Molecular Formula
C9H12CLN
Molecular Weight
169.650000
Exact Mass
169.065827
InChI
InChI=1S/C9H12ClN/c1-7(11-2)8-3-5-9(10)6-4-8/h3-7,11H,1-2H3
InChIKey
ZTHCGUAPWQKOPA-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
11
Aromatic heavy atom count
6
Fraction Csp3
0.33
Rotatable bonds
2
H-bond acceptors
1
H-bond donors
1
Molar refractivity
48.93
TPSA
12.03

LogP / Solubility

WLOGP
2.62
MLOGP
2.3
XLogP3
2.3
Consensus LogP
2.41
Log S (ESOL)
-2.81
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.84
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-3.18
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)
-1.89

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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