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CAS 817-71-0 2-Pentanone, 1-bromo- molecular structure lightbox
CAS RN: 817-71-0

2-Pentanone, 1-bromo-

Product Availability

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1 package records0 with current stock1 grade group
Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20250228 250mg / 1g / 5g Out of stock 8-10 business days Inquiry
  • Product code: SSC-190062
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Historical Factory Record

Historical Supply Reference

This product has historical factory records. Recorded pack sizes and purity can be used as a supply reference, while project-specific availability is confirmed by inquiry.

  • Pack sizes on record: 1g
  • Available purity: ≥95%
  • Inventory rows with stock: 0
  • Bulk packaging: confirmed by inquiry
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Reference Pack Sizes

Reference pack sizes are shown below. Final availability, packaging and delivery schedule are confirmed by inquiry.

Recorded sizes, purity and stock details for CAS 817-71-0
Pack Size Recorded Purity Available Qty Ship From Inquiry
1g ≥95% 0 Out of Stock Hong Kong Inquiry

817-71-0 / 1-bromopentan-2-one

Standard CAS: 817-71-0 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
817-71-0
Multi CAS
No
Molecular Formula
C5H9BRO
Molecular Weight
165.030000
Exact Mass
163.983680
InChI
InChI=1S/C5H9BrO/c1-2-3-5(7)4-6/h2-4H2,1H3
InChIKey
XNHTZBFSFZSWOO-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
7
Fraction Csp3
0.8
Rotatable bonds
3
H-bond acceptors
1
Molar refractivity
33.71
TPSA
17.07

LogP / Solubility

WLOGP
1.75
MLOGP
1.54
XLogP3
1.6
Consensus LogP
1.63
Log S (ESOL)
-1.77
Class (ESOL)
Soluble
Log S (Ali)
-2.18
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.55
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)
-2.48

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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