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CAS 38897-25-5 3-Bromo-4,5-dihydroxy-benzonitrile molecular structure lightbox
CAS RN: 38897-25-5

3-Bromo-4,5-dihydroxy-benzonitrile

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1 package records0 with current stock1 grade group
Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20250611 100mg / 250mg Out of stock 5-7 business days Inquiry
  • Product code: starshine_CAS38897-25-5
  • Purity/Analytical Methods: >99.0%
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38897-25-5 / 3-bromo-4,5-dihydroxybenzonitrile

Standard CAS: 38897-25-5 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
38897-25-5
Multi CAS
No
Molecular Formula
BC7H4O2Rn
Molecular Weight
214.020000
Exact Mass
212.942540
InChI
InChI=1S/C7H4BrNO2/c8-5-1-4(3-9)2-6(10)7(5)11/h1-2,10-11H
InChIKey
XDDZGFVFCNKJLT-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
11
Aromatic heavy atom count
6
H-bond acceptors
3
H-bond donors
2
Molar refractivity
42.19
TPSA
64.25

LogP / Solubility

WLOGP
1.73
MLOGP
1.53
XLogP3
1.6
Consensus LogP
1.62
Log S (ESOL)
-2.66
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.57
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.49
Class (SILICOS-IT)
Moderately 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)
-2.8

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
PAINS alerts
1
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
1.5

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