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CAS 454679-89-1 3-broMochroMan-4-olC9H9BrO2 molecular structure lightbox
CAS RN: 454679-89-1

3-broMochroMan-4-olC9H9BrO2

Product Availability

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1 package records0 with current stock1 grade group
Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20251010 1g Out of stock 5-7 business days Inquiry
  • Product code: SSC-153190
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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 454679-89-1
Pack Size Recorded Purity Available Qty Ship From Inquiry
1g ≥95% 0 Out of Stock Shanghai Inquiry

454679-89-1 / 3-bromo-3,4-dihydro-2H-chromen-4-ol

Standard CAS: 454679-89-1 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
454679-89-1
Multi CAS
No
Molecular Formula
C9H9BRO2
Molecular Weight
229.070000
Exact Mass
227.978590
InChI
InChI=1S/C9H9BrO2/c10-7-5-12-8-4-2-1-3-6(8)9(7)11/h1-4,7,9,11H,5H2
InChIKey
IRKFPBGYQHADRB-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
12
Aromatic heavy atom count
6
Fraction Csp3
0.33
H-bond acceptors
2
H-bond donors
1
Molar refractivity
49.61
TPSA
29.46

LogP / Solubility

WLOGP
1.88
MLOGP
1.65
XLogP3
1.6
Consensus LogP
1.71
Log S (ESOL)
-2.81
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.79
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.71
Class (SILICOS-IT)
Moderately 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)
-2.79

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
2.5

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