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CAS 138457-18-8 (S)-m-Methyl-a-phenylethylamine molecular structure lightbox
CAS RN: 138457-18-8

(S)-m-Methyl-a-phenylethylamine

  • Product code: SSC-048460
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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: 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 138457-18-8
Pack Size Recorded Purity Available Qty Ship From Inquiry
1g ≥95% 0 Out of Stock Beijing Inquiry

138457-18-8 / (1S)-1-(3-methylphenyl)ethanamine

Standard CAS: 138457-18-8 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
138457-18-8
Multi CAS
No
Molecular Formula
C9H13N
Molecular Weight
135.210000
Exact Mass
135.104799
SMILES
CC1=CC(=CC=C1)[C@H](C)N
InChI
InChI=1S/C9H13N/c1-7-4-3-5-9(6-7)8(2)10/h3-6,8H,10H2,1-2H3/t8-/m0/s1
InChIKey
HIJMHAFOUAKOMS-QMMMGPOBSA-N

Computed Properties

Structural Parameters

Heavy atom count
10
Aromatic heavy atom count
6
Fraction Csp3
0.33
Rotatable bonds
1
H-bond acceptors
1
H-bond donors
1
Molar refractivity
43.78
TPSA
26.02

LogP / Solubility

WLOGP
2.01
MLOGP
1.77
XLogP3
1.5
Consensus LogP
1.76
Log S (ESOL)
-2.33
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.12
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.33
Class (SILICOS-IT)
Moderately 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)
-2.11

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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