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CAS 1075-47-4 4-METHYLPHENYLGLYOXAL HYDRATE molecular structure lightbox
CAS RN: 1075-47-4

4-METHYLPHENYLGLYOXAL HYDRATE

  • Product code: SSC-009048
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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 1075-47-4
Pack Size Recorded Purity Available Qty Ship From Inquiry
1g ≥95% 0 Out of Stock Shanghai Inquiry

1075-47-4 / 2-(4-methylphenyl)-2-oxoacetaldehyde

4-methylphenylglyoxal | 6C656YX3MJ | RefChem:1071186

Standard CAS: 1075-47-4 Multi CAS: Yes
Basic Information Computed Properties

Basic Information

CAS
1075-47-4
Multi CAS
Yes
Molecular Formula
C9H8O2
Molecular Weight
148.160000
Exact Mass
148.052429
SMILES
CC1=CC=C(C=C1)C(=O)C=O
InChI
InChI=1S/C9H8O2/c1-7-2-4-8(5-3-7)9(11)6-10/h2-6H,1H3
InChIKey
NGKHHEDLAUNMFD-UHFFFAOYSA-N
Synonyms
4-methylphenylglyoxal 6C656YX3MJ RefChem:1071186 2-(4-methylphenyl)-2-oxoacetaldehyde 2-Oxo-2-(p-tolyl)acetaldehyde

Computed Properties

Structural Parameters

Heavy atom count
11
Aromatic heavy atom count
6
Fraction Csp3
0.11
Rotatable bonds
2
H-bond acceptors
2
Molar refractivity
41.57
TPSA
34.14

LogP / Solubility

WLOGP
1.38
MLOGP
1.21
XLogP3
2.1
Consensus LogP
1.56
Log S (ESOL)
-1.9
Class (ESOL)
Soluble
Log S (Ali)
-1.77
Class (Ali)
Soluble
Log S (SILICOS-IT)
-2.01
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)
-2.65

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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