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CAS 21285-46-1 trans-2,3-Dibromo-2-butene-1,4-diol molecular structure lightbox
CAS RN: 21285-46-1

trans-2,3-Dibromo-2-butene-1,4-diol

  • Product code: SSC-101677
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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: 25g, 100g
  • 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 21285-46-1
Pack Size Recorded Purity Available Qty Ship From Inquiry
25g >97% 0 Out of Stock Shanghai Inquiry
100g >97% 0 Out of Stock Hong Kong Inquiry

21285-46-1 / (E)-2,3-dibromobut-2-ene-1,4-diol

Standard CAS: 21285-46-1 Multi CAS: No
Basic Information Physical Properties Computed Properties

Basic Information

CAS
21285-46-1
Multi CAS
No
Molecular Formula
C4H6Br2O2
Molecular Weight
245.900000
Exact Mass
245.871410
SMILES
C(/C(=C(/CO)\Br)/Br)O
InChI
InChI=1S/C4H6Br2O2/c5-3(1-7)4(6)2-8/h7-8H,1-2H2/b4-3+
InChIKey
MELXIJRBKWTTJH-ONEGZZNKSA-N

Physical Properties

Melting Point
234 to 237 °F (NTP, 1992)
Physical Description
Crystals or white powder. (NTP, 1992)
State
Solid

Computed Properties

Structural Parameters

Heavy atom count
8
Fraction Csp3
0.5
Rotatable bonds
2
H-bond acceptors
2
H-bond donors
2
Molar refractivity
39.05
TPSA
40.46

LogP / Solubility

WLOGP
0.97
MLOGP
0.86
XLogP3
0.1
Consensus LogP
0.64
Log S (ESOL)
-1.85
Class (ESOL)
Soluble
Log S (Ali)
-2.28
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.31
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)
-3.53

Drug-likeness / Medicinal Chemistry

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

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