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CAS 594-48-9 Propanoic acid, 2,2-dibromo- molecular structure lightbox
CAS RN: 594-48-9

Propanoic acid, 2,2-dibromo-

  • Product code: SSC-167857
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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 594-48-9
Pack Size Recorded Purity Available Qty Ship From Inquiry
1g ≥95% 0 Out of Stock Hong Kong Inquiry

594-48-9 / 2,2-dibromopropanoic acid

Standard CAS: 594-48-9 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
594-48-9
Multi CAS
No
Molecular Formula
C3H4BR2O2
Molecular Weight
231.870000
Exact Mass
231.855760
InChI
InChI=1S/C3H4Br2O2/c1-3(4,5)2(6)7/h1H3,(H,6,7)
InChIKey
QVHNPERSEFABEH-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
7
Fraction Csp3
0.67
Rotatable bonds
1
H-bond acceptors
1
H-bond donors
1
Molar refractivity
33.89
TPSA
37.3

LogP / Solubility

WLOGP
1.58
MLOGP
1.39
XLogP3
1.7
Consensus LogP
1.56
Log S (ESOL)
-2.21
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.6
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.6
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)
-3.01

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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