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CAS 17533-36-7 2,7-dibroMo-4,5,9,10-tetrahydropyrene molecular structure lightbox
CAS RN: 17533-36-7

2,7-dibroMo-4,5,9,10-tetrahydropyrene

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Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20251012 100mg / 1g Out of stock 5-7 business days Inquiry
  • Product code: starshine_CAS17533-36-7
  • Purity/Analytical Methods: >99.0%
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17533-36-7 / 2,7-dibromo-4,5,9,10-tetrahydropyrene

Standard CAS: 17533-36-7 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
17533-36-7
Multi CAS
No
Molecular Formula
C16H12Br2
Molecular Weight
364.070000
Exact Mass
363.928530
SMILES
C1CC2=CC(=CC3=C2C4=C(CC3)C=C(C=C41)Br)Br
InChI
InChI=1S/C16H12Br2/c17-13-5-9-1-2-10-6-14(18)8-12-4-3-11(7-13)15(9)16(10)12/h5-8H,1-4H2
InChIKey
DECWZAKGNGDEQE-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
18
Aromatic heavy atom count
12
Fraction Csp3
0.25
Molar refractivity
82.09
TPSA
0.0000

LogP / Solubility

WLOGP
5.08
MLOGP
4.49
XLogP3
5.5
Consensus LogP
5.02
Log S (ESOL)
-5.79
Class (ESOL)
Slightly soluble
Log S (Ali)
-6.21
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-6.24
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
No
CYP3A4 inhibitor
Yes
Log Kp (skin permeation)
-1.34

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
No
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
2

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