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CAS 180995-18-0 3-Bromo-5-chlorobenzene-1,2-diol molecular structure lightbox
CAS RN: 180995-18-0

3-Bromo-5-chlorobenzene-1,2-diol

  • Product code: SSC-082277
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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 180995-18-0
Pack Size Recorded Purity Available Qty Ship From Inquiry
1g ≥95% 0 Out of Stock Beijing Inquiry

180995-18-0 / 3-bromo-5-chlorobenzene-1,2-diol

Standard CAS: 180995-18-0 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
180995-18-0
Multi CAS
No
Molecular Formula
C6H4BrClO2
Molecular Weight
223.450000
Exact Mass
221.908320
SMILES
C1=C(C=C(C(=C1O)O)Br)Cl
InChI
InChI=1S/C6H4BrClO2/c7-4-1-3(8)2-5(9)6(4)10/h1-2,9-10H
InChIKey
CZDVOQBFSGTTEI-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
10
Aromatic heavy atom count
6
H-bond acceptors
2
H-bond donors
2
Molar refractivity
42.48
TPSA
40.46

LogP / Solubility

WLOGP
2.51
MLOGP
2.21
XLogP3
2.5
Consensus LogP
2.41
Log S (ESOL)
-3.25
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.21
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.2
Class (SILICOS-IT)
Poorly 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)
-2.3

Drug-likeness / Medicinal Chemistry

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

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