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CAS 24157-02-6 4-BROMOBUTYRALDEHYDE DIMETHYLACETAL molecular structure lightbox
CAS RN: 24157-02-6

4-BROMOBUTYRALDEHYDE DIMETHYLACETAL

  • Product code: SSC-117951
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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 24157-02-6
Pack Size Recorded Purity Available Qty Ship From Inquiry
1g ≥95% 0 Out of Stock Beijing Inquiry

24157-02-6 / 4-bromo-1,1-dimethoxybutane

Standard CAS: 24157-02-6 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
24157-02-6
Multi CAS
No
Molecular Formula
C6H13BrO2
Molecular Weight
197.070000
Exact Mass
196.009890
SMILES
COC(CCCBr)OC
InChI
InChI=1S/C6H13BrO2/c1-8-6(9-2)4-3-5-7/h6H,3-5H2,1-2H3
InChIKey
QPNPLSCMVPQSEZ-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
9
Fraction Csp3
1
Rotatable bonds
5
H-bond acceptors
2
Molar refractivity
40.83
TPSA
18.46

LogP / Solubility

WLOGP
1.78
MLOGP
1.57
XLogP3
1.6
Consensus LogP
1.65
Log S (ESOL)
-1.85
Class (ESOL)
Soluble
Log S (Ali)
-2.46
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-3.02
Class (SILICOS-IT)
Poorly 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)
-2.66

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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