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CAS 4996-21-8 4-Chlorophenylglyoxal hydrate molecular structure lightbox
CAS RN: 4996-21-8

4-Chlorophenylglyoxal hydrate

  • Product code: SSC-156211
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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 4996-21-8
Pack Size Recorded Purity Available Qty Ship From Inquiry
1g ≥95% 0 Out of Stock Shanghai Inquiry

4996-21-8 / 1-(4-chlorophenyl)-2,2-dihydroxyethanone

Standard CAS: 4996-21-8 Multi CAS: Yes
Basic Information Computed Properties

Basic Information

CAS
4996-21-8
Multi CAS
Yes
Molecular Formula
C8H7CLO3
Molecular Weight
186.590000
Exact Mass
186.008372
InChI
InChI=1S/C8H5ClO2.H2O/c9-7-3-1-6(2-4-7)8(11)5-10;/h1-5H;1H2
InChIKey
JTOCXCVDVKZPEB-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
12
Aromatic heavy atom count
6
Fraction Csp3
0.12
Rotatable bonds
2
H-bond acceptors
3
H-bond donors
2
Molar refractivity
44.01
TPSA
57.53

LogP / Solubility

WLOGP
0.83
MLOGP
0.73
XLogP3
1.1
Consensus LogP
0.89
Log S (ESOL)
-1.76
Class (ESOL)
Soluble
Log S (Ali)
-1.69
Class (Ali)
Soluble
Log S (SILICOS-IT)
-1.8
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)
-3.27

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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