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CAS 220556-03-6 1,2-Benzenediol, 4-(2-bromoethyl)- (9CI) molecular structure lightbox
CAS RN: 220556-03-6

1,2-Benzenediol, 4-(2-bromoethyl)- (9CI)

  • Product code: SSC-106112
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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 220556-03-6
Pack Size Recorded Purity Available Qty Ship From Inquiry
1g ≥95% 0 Out of Stock Shanghai Inquiry

220556-03-6 / 4-(2-bromoethyl)benzene-1,2-diol

Standard CAS: 220556-03-6 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
220556-03-6
Multi CAS
No
Molecular Formula
C8H9BrO2
Molecular Weight
217.060000
Exact Mass
215.978590
SMILES
C1=CC(=C(C=C1CCBr)O)O
InChI
InChI=1S/C8H9BrO2/c9-4-3-6-1-2-7(10)8(11)5-6/h1-2,5,10-11H,3-4H2
InChIKey
ICZKFCKXUJBJNA-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
11
Aromatic heavy atom count
6
Fraction Csp3
0.25
Rotatable bonds
2
H-bond acceptors
2
H-bond donors
2
Molar refractivity
47.27
TPSA
40.46

LogP / Solubility

WLOGP
2.04
MLOGP
1.79
XLogP3
0.7
Consensus LogP
1.51
Log S (ESOL)
-2.74
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.81
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-3
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)
-2.6

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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