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CAS 117157-37-6 6,7-dibromonaphthalen-1-ol molecular structure lightbox
CAS RN: 117157-37-6

6,7-dibromonaphthalen-1-ol

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Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20250429 100mg / 250mg / 1g Out of stock 8-10 business days Inquiry
  • Product code: starshine_CAS117157-37-6
  • Purity/Analytical Methods: >99.0%
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117157-37-6 / 6,7-dibromonaphthalen-1-ol

6,7-dibromonaphthalen-1-ol | MFCD30742910 | SCHEMBL15613861

Standard CAS: 117157-37-6 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
117157-37-6
Multi CAS
No
Molecular Formula
C10H6Br2O
Molecular Weight
301.960000
Exact Mass
301.876490
SMILES
C1=CC2=CC(=C(C=C2C(=C1)O)Br)Br
InChI
InChI=1S/C10H6Br2O/c11-8-4-6-2-1-3-10(13)7(6)5-9(8)12/h1-5,13H
InChIKey
DDYDWJNNWZCZRR-UHFFFAOYSA-N
Synonyms
6,7-dibromonaphthalen-1-ol MFCD30742910 SCHEMBL15613861 N13324

Computed Properties

Structural Parameters

Heavy atom count
13
Aromatic heavy atom count
10
H-bond acceptors
1
H-bond donors
1
Molar refractivity
61.01
TPSA
20.23

LogP / Solubility

WLOGP
4.07
MLOGP
3.59
XLogP3
3.7
Consensus LogP
3.79
Log S (ESOL)
-4.85
Class (ESOL)
Slightly soluble
Log S (Ali)
-4.97
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-5
Class (SILICOS-IT)
Slightly soluble

ADME

GI absorption
High
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
Yes
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-1.67

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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