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CAS 106134-16-1 1-(3-Bromophenyl)-2,2-dihydroxyethan-1-one molecular structure lightbox
CAS RN: 106134-16-1

1-(3-Bromophenyl)-2,2-dihydroxyethan-1-one

Product Availability

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1 package records0 with current stock1 grade group
Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20250723 250mg / 1g / 5g / 25g Out of stock 15 business days Inquiry
  • Product code: SSC-007947
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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 106134-16-1
Pack Size Recorded Purity Available Qty Ship From Inquiry
1g ≥95% 0 Out of Stock Hong Kong Inquiry

106134-16-1 / 2-(3-bromophenyl)-2-oxoacetaldehyde;hydrate

3-bromophenylglyoxal hydrate | 2-(3-bromophenyl)-2-oxoacetaldehyde;hydrate | MFCD08705873

Standard CAS: 106134-16-1 Multi CAS: Yes
Basic Information Computed Properties

Basic Information

CAS
106134-16-1
Multi CAS
Yes
Molecular Formula
C8H7BrO3
Molecular Weight
231.040000
Exact Mass
229.957860
SMILES
C1=CC(=CC(=C1)Br)C(=O)C=O.O
InChI
InChI=1S/C8H5BrO2.H2O/c9-7-3-1-2-6(4-7)8(11)5-10;/h1-5H;1H2
InChIKey
BSHAAODAJAWMNJ-UHFFFAOYSA-N
Synonyms
3-bromophenylglyoxal hydrate 2-(3-bromophenyl)-2-oxoacetaldehyde;hydrate MFCD08705873 3-Bromophenyl glyoxal hydrate 3-BROMOPHENYLGLYOXALHYDRATE

Computed Properties

Structural Parameters

Heavy atom count
12
Aromatic heavy atom count
6
Rotatable bonds
2
H-bond acceptors
2
H-bond donors
1
Molar refractivity
48.15
TPSA
65.64

LogP / Solubility

WLOGP
1.01
MLOGP
0.89
XLogP3
1.01
Consensus LogP
0.97
Log S (ESOL)
-2.14
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.18
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.24
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)
-3.42

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
1.5

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