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CAS 906673-58-3 2-[4-Bromo-3-(hydroxymethyl)phenoxy]-benzonitrile molecular structure lightbox
CAS RN: 906673-58-3

2-[4-Bromo-3-(hydroxymethyl)phenoxy]-benzonitrile

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5 package records1 with current stock1 grade group
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Batchno.20250525 100mg Out of stock Inquiry
Batchno.20250407 100mg / 250mg / 1g Out of stock 8-10 business days Inquiry
Batchno.20260219 1g In stock Shenzhen Inquiry
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Batchno.20250510 5g Out of stock Inquiry
  • Product code: starshine_CAS906673-58-3
  • Purity/Analytical Methods: >99.0%
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906673-58-3 / 2-[4-bromo-3-(hydroxymethyl)phenoxy]benzonitrile

Standard CAS: 906673-58-3 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
906673-58-3
Multi CAS
No
Molecular Formula
BC14H10O2Rn
Molecular Weight
304.140000
Exact Mass
302.989490
InChI
InChI=1S/C14H10BrNO2/c15-13-6-5-12(7-11(13)9-17)18-14-4-2-1-3-10(14)8-16/h1-7,17H,9H2
InChIKey
LVHFPHSJKMHFPP-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
18
Aromatic heavy atom count
12
Fraction Csp3
0.07
Rotatable bonds
3
H-bond acceptors
3
H-bond donors
1
Molar refractivity
71.3
TPSA
53.25

LogP / Solubility

WLOGP
3.61
MLOGP
3.19
XLogP3
3
Consensus LogP
3.27
Log S (ESOL)
-4.29
Class (ESOL)
Slightly soluble
Log S (Ali)
-4.66
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-4.99
Class (SILICOS-IT)
Slightly soluble

ADME

GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
Yes
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-2.02

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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