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CAS 1461707-28-7 5,7-DICHLORO-3,4-DIHYDRO-2H-1-BENZOPYRAN-4-OL molecular structure lightbox
CAS RN: 1461707-28-7

5,7-DICHLORO-3,4-DIHYDRO-2H-1-BENZOPYRAN-4-OL

  • Product code: SSC-057256
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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 1461707-28-7
Pack Size Recorded Purity Available Qty Ship From Inquiry
1g ≥95% 0 Out of Stock Shanghai Inquiry

1461707-28-7 / 5,7-dichloro-3,4-dihydro-2H-chromen-4-ol

Standard CAS: 1461707-28-7 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
1461707-28-7
Multi CAS
No
Molecular Formula
C9H8Cl2O2
Molecular Weight
219.060000
Exact Mass
217.990135
SMILES
C1COC2=C(C1O)C(=CC(=C2)Cl)Cl
InChI
InChI=1S/C9H8Cl2O2/c10-5-3-6(11)9-7(12)1-2-13-8(9)4-5/h3-4,7,12H,1-2H2
InChIKey
UECZCGXIKKUAPT-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
13
Aromatic heavy atom count
6
Fraction Csp3
0.33
H-bond acceptors
2
H-bond donors
1
Molar refractivity
51.53
TPSA
29.46

LogP / Solubility

WLOGP
2.81
MLOGP
2.47
XLogP3
2.4
Consensus LogP
2.56
Log S (ESOL)
-3.31
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.38
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.42
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)
-2.06

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
2

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