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CAS 644-80-4 (Z)-Bromofumaric acid molecular structure lightbox
CAS RN: 644-80-4

(Z)-Bromofumaric acid

  • Product code: SSC-174174
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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 644-80-4
Pack Size Recorded Purity Available Qty Ship From Inquiry
1g ≥95% 0 Out of Stock Shanghai Inquiry

644-80-4 / 2-bromobut-2-enedioic acid

Standard CAS: 644-80-4 Multi CAS: Yes
Basic Information Computed Properties

Basic Information

CAS
644-80-4
Multi CAS
Yes
Molecular Formula
C4H3BRO4
Molecular Weight
194.970000
Exact Mass
193.921470
InChI
InChI=1S/C4H3BrO4/c5-2(4(8)9)1-3(6)7/h1H,(H,6,7)(H,8,9)
InChIKey
SOWPGKJPEXNMCS-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
9
Rotatable bonds
2
H-bond acceptors
2
H-bond donors
2
Molar refractivity
32.28
TPSA
74.6

LogP / Solubility

WLOGP
0.43
MLOGP
0.38
XLogP3
0.5
Consensus LogP
0.44
Log S (ESOL)
-1.19
Class (ESOL)
Soluble
Log S (Ali)
-1.47
Class (Ali)
Soluble
Log S (SILICOS-IT)
-1.53
Class (SILICOS-IT)
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)
-3.6

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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