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CAS 117858-88-5 (3S,4S)-3-BroMo-4-hydroxydihydrofuran-2-one molecular structure lightbox
CAS RN: 117858-88-5

(3S,4S)-3-BroMo-4-hydroxydihydrofuran-2-one

  • Product code: SSC-017680
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Verified Factory Data

Supply Overview & Packaging Options

Packaging options, recorded purity, stock quantity and ship-from location below are generated from the current factory data table for this CAS.

  • Pack sizes on record: 0.1g, 0.25g, 1g
  • Available purity: >95%
  • Inventory rows with stock: 3
  • Bulk packaging: confirmed by inquiry
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Available Pack Sizes & Stock

Specific stock quantities are shown below. Price is not displayed online and is confirmed by inquiry.

Recorded sizes, purity and stock details for CAS 117858-88-5
Pack Size Recorded Purity Available Qty Ship From Inquiry
0.1g >95% 5 In Stock Shenzhen Inquiry
0.25g >95% 5 In Stock Shenzhen Inquiry
1g >95% 5 In Stock Hong Kong Inquiry

117858-88-5 / (3S,4S)-3-bromo-4-hydroxyoxolan-2-one

(3S,4S)-3-Bromo-4-hydroxydihydrofuran-2-one | (3S,4S)-3-Bromo-4-hydroxydihydrofuran-2(3H)-one | (3S,4S)-3-bromo-4-hydroxyoxolan-2-one

Standard CAS: 117858-88-5 Multi CAS: Yes
Basic Information Computed Properties

Basic Information

CAS
117858-88-5
Multi CAS
Yes
Molecular Formula
C4H5BrO3
Molecular Weight
180.980000
Exact Mass
179.942210
SMILES
C1[C@@H]([C@@H](C(=O)O1)Br)O
InChI
InChI=1S/C4H5BrO3/c5-3-2(6)1-8-4(3)7/h2-3,6H,1H2/t2-,3-/m0/s1
InChIKey
STBJYHHQISGKMF-HRFVKAFMSA-N
Synonyms
(3S,4S)-3-Bromo-4-hydroxydihydrofuran-2-one (3S,4S)-3-Bromo-4-hydroxydihydrofuran-2(3H)-one (3S,4S)-3-bromo-4-hydroxyoxolan-2-one MFCD11706998 DTXSID90451663

Computed Properties

Structural Parameters

Heavy atom count
8
Fraction Csp3
0.75
H-bond acceptors
3
H-bond donors
1
Molar refractivity
29.68
TPSA
46.53

LogP / Solubility

WLOGP
-0.33
MLOGP
-0.29
XLogP3
0.1
Consensus LogP
-0.17
Log S (ESOL)
-0.75
Class (ESOL)
Very soluble
Log S (Ali)
-0.8
Class (Ali)
Very soluble
Log S (SILICOS-IT)
-0.56
Class (SILICOS-IT)
Very 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)
-4.06

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
2.5

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