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CAS 171768-67-5 4-BROMO-3-METHOXYPHENOL BENZYL ETHER molecular structure lightbox
CAS RN: 171768-67-5

4-BROMO-3-METHOXYPHENOL BENZYL ETHER

  • Product code: SSC-075601
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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 171768-67-5
Pack Size Recorded Purity Available Qty Ship From Inquiry
1g ≥95% 0 Out of Stock Shenzhen Inquiry

171768-67-5 / 1-bromo-2-methoxy-4-phenylmethoxybenzene

Standard CAS: 171768-67-5 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
171768-67-5
Multi CAS
No
Molecular Formula
C14H13BrO2
Molecular Weight
293.150000
Exact Mass
292.009890
SMILES
COC1=C(C=CC(=C1)OCC2=CC=CC=C2)Br
InChI
InChI=1S/C14H13BrO2/c1-16-14-9-12(7-8-13(14)15)17-10-11-5-3-2-4-6-11/h2-9H,10H2,1H3
InChIKey
XNIVMZIZMUITKK-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
17
Aromatic heavy atom count
12
Fraction Csp3
0.14
Rotatable bonds
4
H-bond acceptors
2
Molar refractivity
71.47
TPSA
18.46

LogP / Solubility

WLOGP
4.04
MLOGP
3.56
XLogP3
4
Consensus LogP
3.87
Log S (ESOL)
-4.46
Class (ESOL)
Slightly soluble
Log S (Ali)
-4.88
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-5.4
Class (SILICOS-IT)
Slightly soluble

ADME

GI absorption
High
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-1.64

Drug-likeness / Medicinal Chemistry

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

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