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CAS 19832-87-2 2-Chloro-5-methyl-1,4-benzoquinone molecular structure lightbox
CAS RN: 19832-87-2

2-Chloro-5-methyl-1,4-benzoquinone

  • Product code: SSC-093454
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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: 5g
  • Available purity: ≥98%
  • 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 19832-87-2
Pack Size Recorded Purity Available Qty Ship From Inquiry
5g ≥98% 0 Out of Stock Beijing Inquiry

19832-87-2 / 2-chloro-5-methylcyclohexa-2,5-diene-1,4-dione

Standard CAS: 19832-87-2 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
19832-87-2
Multi CAS
No
Molecular Formula
C7H5ClO2
Molecular Weight
156.560000
Exact Mass
155.997807
SMILES
CC1=CC(=O)C(=CC1=O)Cl
InChI
InChI=1S/C7H5ClO2/c1-4-2-7(10)5(8)3-6(4)9/h2-3H,1H3
InChIKey
BIUBEGIHROOPTQ-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
10
Fraction Csp3
0.14
H-bond acceptors
2
Molar refractivity
37.71
TPSA
34.14

LogP / Solubility

WLOGP
1.21
MLOGP
1.06
XLogP3
1.7
Consensus LogP
1.32
Log S (ESOL)
-1.57
Class (ESOL)
Soluble
Log S (Ali)
-1.72
Class (Ali)
Soluble
Log S (SILICOS-IT)
-1.68
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)
-2.82

Drug-likeness / Medicinal Chemistry

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

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