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CAS 98947-00-3 (7-BROMO-2,3-DIHYDRO-1,4-BENZODIOXIN-6-YL)ACETIC ACID molecular structure lightbox
CAS RN: 98947-00-3

(7-BROMO-2,3-DIHYDRO-1,4-BENZODIOXIN-6-YL)ACETIC ACID

  • Product code: SSC-212877
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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 98947-00-3
Pack Size Recorded Purity Available Qty Ship From Inquiry
1g ≥95% 0 Out of Stock Shanghai Inquiry

98947-00-3 / 2-(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)acetic acid

Standard CAS: 98947-00-3 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
98947-00-3
Multi CAS
No
Molecular Formula
C10H9BRO4
Molecular Weight
273.080000
Exact Mass
271.968420
InChI
InChI=1S/C10H9BrO4/c11-7-5-9-8(14-1-2-15-9)3-6(7)4-10(12)13/h3,5H,1-2,4H2,(H,12,13)
InChIKey
RAWVTZMLRYXFNQ-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
15
Aromatic heavy atom count
6
Fraction Csp3
0.3
Rotatable bonds
2
H-bond acceptors
3
H-bond donors
1
Molar refractivity
56.47
TPSA
55.76

LogP / Solubility

WLOGP
1.85
MLOGP
1.63
XLogP3
1.8
Consensus LogP
1.76
Log S (ESOL)
-2.86
Class (ESOL)
Moderately soluble
Log S (Ali)
-3.13
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.21
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)
-3.07

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
Yes
Synthetic Accessibility
1.5

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