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CAS 21248-01-1 6-CHLOROBENZO(A)PYRENE molecular structure lightbox
CAS RN: 21248-01-1

6-CHLOROBENZO(A)PYRENE

  • Product code: SSC-101480
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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 21248-01-1
Pack Size Recorded Purity Available Qty Ship From Inquiry
1g ≥95% 0 Out of Stock Beijing Inquiry

21248-01-1 / 6-chlorobenzo[a]pyrene

Standard CAS: 21248-01-1 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
21248-01-1
Multi CAS
No
Molecular Formula
C20H11Cl
Molecular Weight
286.800000
Exact Mass
286.054928
SMILES
C1=CC=C2C(=C1)C3=C4C(=C2Cl)C=CC5=CC=CC(=C54)C=C3
InChI
InChI=1S/C20H11Cl/c21-20-16-7-2-1-6-14(16)15-10-8-12-4-3-5-13-9-11-17(20)19(15)18(12)13/h1-11H
InChIKey
YBIBTKJSLUJSSJ-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
21
Aromatic heavy atom count
20
Molar refractivity
92.66
TPSA
0.0000

LogP / Solubility

WLOGP
6.39
MLOGP
5.63
XLogP3
6.9
Consensus LogP
6.31
Log S (ESOL)
-6.35
Class (ESOL)
Insoluble
Log S (Ali)
-6.53
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-6.83
Class (SILICOS-IT)
Insoluble

ADME

GI absorption
Low
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
0.07

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
No
Veber
Yes
Egan
No
Muegge
No
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
3.5

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