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CAS 5447-97-2 2-BROMO-2-NITROPROPANE molecular structure lightbox
CAS RN: 5447-97-2

2-BROMO-2-NITROPROPANE

Product Availability

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2 package records2 with current stock1 grade group
Batch No.PackageAvailabilityWarehouseInquiry
Batchno.20250706 1g In stock Shanghai, Guangdong, Chongqing Inquiry
Batchno.20250124 5g In stock Shanghai, Shandong Inquiry
  • Product code: starshine_CAS5447-97-2
  • Purity/Analytical Methods: >99.0%
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5447-97-2 / 2-bromo-2-nitropropane

Standard CAS: 5447-97-2 Multi CAS: Yes
Basic Information Computed Properties

Basic Information

CAS
5447-97-2
Multi CAS
Yes
Molecular Formula
BC3H6O2Rn
Molecular Weight
167.990000
Exact Mass
166.958190
InChI
InChI=1S/C3H6BrNO2/c1-3(2,4)5(6)7/h1-2H3
InChIKey
OADSZWXMXIWZSQ-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
7
Fraction Csp3
1
Rotatable bonds
1
H-bond acceptors
2
Molar refractivity
30
TPSA
43.14

LogP / Solubility

WLOGP
1.39
MLOGP
1.22
XLogP3
1.5
Consensus LogP
1.37
Log S (ESOL)
-1.69
Class (ESOL)
Soluble
Log S (Ali)
-1.94
Class (Ali)
Soluble
Log S (SILICOS-IT)
-2.03
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)
-2.75

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
1.5

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