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CAS 513-31-5 2,3-Dibromopropene molecular structure lightbox
CAS RN: 513-31-5

2,3-Dibromopropene

Product Availability

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1 package records1 with current stock1 grade group
Batch No.PackageAvailabilityWarehouseInquiry
Batchno.20250218 5g / 25g / 100g Confirm by inquiry Shanghai, Shandong Inquiry
  • Product code: ICTD0205
  • Purity/Analytical Methods: >90.0%(GC)
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513-31-5 / 2,3-dibromoprop-1-ene

Standard CAS: 513-31-5 Multi CAS: No
Basic Information Physical Properties Computed Properties

Basic Information

CAS
513-31-5
Multi CAS
No
Molecular Formula
C3H4BR2
Molecular Weight
199.870000
Exact Mass
199.865930
InChI
InChI=1S/C3H4Br2/c1-3(5)2-4/h1-2H2
InChIKey
YMFWYDYJHRGGPF-UHFFFAOYSA-N

Physical Properties

Physical Description
Liquid; [Merck Index] Clear light yellow liquid
State
Liquid

Computed Properties

Structural Parameters

Heavy atom count
5
Fraction Csp3
0.33
Rotatable bonds
1
Molar refractivity
31.86
TPSA
0.0000

LogP / Solubility

WLOGP
2.29
MLOGP
2.02
XLogP3
2.1
Consensus LogP
2.14
Log S (ESOL)
-2.46
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.85
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.98
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)
-2.31

Drug-likeness / Medicinal Chemistry

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

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