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CAS 15462-16-5 13-bromotridecanoic acid molecular structure lightbox
CAS RN: 15462-16-5

13-bromotridecanoic acid

  • Product code: SSC-063948
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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: ＞97%
  • 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 15462-16-5
Pack Size Recorded Purity Available Qty Ship From Inquiry
1g ＞97% 0 Out of Stock Shenzhen Inquiry

15462-16-5 / 13-bromotridecanoic acid

Standard CAS: 15462-16-5 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
15462-16-5
Multi CAS
No
Molecular Formula
C13H25BrO2
Molecular Weight
293.240000
Exact Mass
292.103790
SMILES
C(CCCCCCBr)CCCCCC(=O)O
InChI
InChI=1S/C13H25BrO2/c14-12-10-8-6-4-2-1-3-5-7-9-11-13(15)16/h1-12H2,(H,15,16)
InChIKey
URRQVPLXJGRRDS-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
16
Fraction Csp3
0.92
Rotatable bonds
12
H-bond acceptors
1
H-bond donors
1
Molar refractivity
72.22
TPSA
37.3

LogP / Solubility

WLOGP
4.76
MLOGP
4.2
XLogP3
4.6
Consensus LogP
4.52
Log S (ESOL)
-3.86
Class (ESOL)
Poorly soluble
Log S (Ali)
-5.4
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-6.95
Class (SILICOS-IT)
Insoluble

ADME

GI absorption
High
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-1.13

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
No
Veber
No
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
1.5

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