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CAS 91428-42-1 1-(4-chlorophenyl)-3-methylbutan-1-amine molecular structure lightbox
CAS RN: 91428-42-1

1-(4-chlorophenyl)-3-methylbutan-1-amine

  • Product code: SSC-204504
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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: 0.25g
  • 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 91428-42-1
Pack Size Recorded Purity Available Qty Ship From Inquiry
0.25g ≥95% 0 Out of Stock Shanghai Inquiry

91428-42-1 / 1-(4-chlorophenyl)-3-methylbutan-1-amine

Standard CAS: 91428-42-1 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
91428-42-1
Multi CAS
No
Molecular Formula
C11H16CLN
Molecular Weight
197.700000
Exact Mass
197.097127
InChI
InChI=1S/C11H16ClN/c1-8(2)7-11(13)9-3-5-10(12)6-4-9/h3-6,8,11H,7,13H2,1-2H3
InChIKey
PGWGGHJHFDCJDR-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
13
Aromatic heavy atom count
6
Fraction Csp3
0.45
Rotatable bonds
3
H-bond acceptors
1
H-bond donors
1
Molar refractivity
57.84
TPSA
26.02

LogP / Solubility

WLOGP
3.39
MLOGP
2.98
XLogP3
3.1
Consensus LogP
3.16
Log S (ESOL)
-3.34
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.63
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-4.12
Class (SILICOS-IT)
Slightly 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)
-1.52

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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