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CAS 104867-13-2 dibutyl 2-bromopentanedioate molecular structure lightbox
CAS RN: 104867-13-2

dibutyl 2-bromopentanedioate

  • Product code: SSC-006590
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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 104867-13-2
Pack Size Recorded Purity Available Qty Ship From Inquiry
1g ≥95% 0 Out of Stock Hong Kong Inquiry

104867-13-2 / dibutyl 2-bromopentanedioate

RefChem:859922 | Pentanedioic acid, 2-bromo-, 1,5-dibutyl ester | 844-708-5

Standard CAS: 104867-13-2 Multi CAS: No
Basic Information Computed Properties Safety & Transport

Basic Information

CAS
104867-13-2
Multi CAS
No
Molecular Formula
C13H23BrO4
Molecular Weight
323.220000
Exact Mass
322.077970
SMILES
CCCCOC(=O)CCC(C(=O)OCCCC)Br
InChI
InChI=1S/C13H23BrO4/c1-3-5-9-17-12(15)8-7-11(14)13(16)18-10-6-4-2/h11H,3-10H2,1-2H3
InChIKey
WZAIBHOPSSMDTE-UHFFFAOYSA-N
Synonyms
RefChem:859922 Pentanedioic acid, 2-bromo-, 1,5-dibutyl ester 844-708-5 Dibutyl 2-bromopentanedioate 1,5-dibutyl 2-bromopentanedioate

Computed Properties

Structural Parameters

Heavy atom count
18
Fraction Csp3
0.85
Rotatable bonds
10
H-bond acceptors
4
Molar refractivity
73.68
TPSA
52.6

LogP / Solubility

WLOGP
3.22
MLOGP
2.85
XLogP3
3.6
Consensus LogP
3.22
Log S (ESOL)
-3.21
Class (ESOL)
Poorly soluble
Log S (Ali)
-4.53
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-5.63
Class (SILICOS-IT)
Slightly soluble

ADME

GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
Yes
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-2.41

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
2

Safety & Transport

Pictogram(s)
Irritant
Signal
Warning
GHS Hazard Statements
H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation] H319 (100%): Causes serious eye irritation [Warning Serious eye damage/eye irritation]
Precautionary Statement Codes
P264, P264+P265, P280, P302+P352, P305+P351+P338, P321, P332+P317, P337+P317, and P362+P364

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