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CAS 212968-68-8 Benzenemethanamine, α-methyl-4-propyl-, (αS)- molecular structure lightbox
CAS RN: 212968-68-8

Benzenemethanamine, α-methyl-4-propyl-, (αS)-

  • Product code: SSC-101714
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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 212968-68-8
Pack Size Recorded Purity Available Qty Ship From Inquiry
1g ≥95% 0 Out of Stock Beijing Inquiry

212968-68-8 / (1S)-1-(4-propylphenyl)ethanamine

Standard CAS: 212968-68-8 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
212968-68-8
Multi CAS
No
Molecular Formula
C11H17N
Molecular Weight
163.260000
Exact Mass
163.136100
SMILES
CCCC1=CC=C(C=C1)[C@H](C)N
InChI
InChI=1S/C11H17N/c1-3-4-10-5-7-11(8-6-10)9(2)12/h5-9H,3-4,12H2,1-2H3/t9-/m0/s1
InChIKey
JJHHWCQQAOZVKQ-VIFPVBQESA-N

Computed Properties

Structural Parameters

Heavy atom count
12
Aromatic heavy atom count
6
Fraction Csp3
0.45
Rotatable bonds
3
H-bond acceptors
1
H-bond donors
1
Molar refractivity
53.04
TPSA
26.02

LogP / Solubility

WLOGP
2.66
MLOGP
2.34
XLogP3
2.5
Consensus LogP
2.5
Log S (ESOL)
-2.7
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.82
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-3.29
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)
-1.83

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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