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CAS 937598-86-2 {2-bromo-4-[(2-chlorophenyl)methoxy]-5-methoxyphenyl}methanamine molecular structure lightbox
CAS RN: 937598-86-2

{2-bromo-4-[(2-chlorophenyl)methoxy]-5-methoxyphenyl}methanamine

  • Product code: SSC-208217
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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 937598-86-2
Pack Size Recorded Purity Available Qty Ship From Inquiry
0.1g ≥95% 0 Out of Stock Shanghai Inquiry

937598-86-2 / [2-bromo-4-[(2-chlorophenyl)methoxy]-5-methoxyphenyl]methanamine

Standard CAS: 937598-86-2 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
937598-86-2
Multi CAS
No
Molecular Formula
C15H15BRCLNO2
Molecular Weight
356.640000
Exact Mass
354.997470
InChI
InChI=1S/C15H15BrClNO2/c1-19-14-6-11(8-18)12(16)7-15(14)20-9-10-4-2-3-5-13(10)17/h2-7H,8-9,18H2,1H3
InChIKey
HTGOJZLGNUBGCW-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
20
Aromatic heavy atom count
12
Fraction Csp3
0.2
Rotatable bonds
5
H-bond acceptors
3
H-bond donors
1
Molar refractivity
84.37
TPSA
44.48

LogP / Solubility

WLOGP
4.15
MLOGP
3.67
XLogP3
3.5
Consensus LogP
3.77
Log S (ESOL)
-4.78
Class (ESOL)
Slightly soluble
Log S (Ali)
-5.48
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-6.02
Class (SILICOS-IT)
Insoluble

ADME

GI absorption
High
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
Yes
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
Yes
Log Kp (skin permeation)
-1.95

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
1.5

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