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CAS 81486-20-6 3,4-Dihydro-2H-1-benzopyran-3,8-diol 3-nitrate molecular structure lightbox
CAS RN: 81486-20-6

3,4-Dihydro-2H-1-benzopyran-3,8-diol 3-nitrate

  • Product code: SSC-189914
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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: 0.1g, 0.25g, 1g, 5g
  • 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 81486-20-6
Pack Size Recorded Purity Available Qty Ship From Inquiry
0.1g >95% 0 Out of Stock Shenzhen Inquiry
0.25g >95% 0 Out of Stock Shanghai Inquiry
1g >95% 0 Out of Stock Hong Kong Inquiry
5g >95% 0 Out of Stock Beijing Inquiry

81486-20-6 / (8-hydroxy-3,4-dihydro-2H-chromen-3-yl) nitrate

Standard CAS: 81486-20-6 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
81486-20-6
Multi CAS
No
Molecular Formula
C9H9NO5
Molecular Weight
211.170000
Exact Mass
211.048072
InChI
InChI=1S/C9H9NO5/c11-8-3-1-2-6-4-7(15-10(12)13)5-14-9(6)8/h1-3,7,11H,4-5H2
InChIKey
ASEQEMBUGMPNFA-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
15
Aromatic heavy atom count
6
Fraction Csp3
0.33
Rotatable bonds
2
H-bond acceptors
5
H-bond donors
1
Molar refractivity
49.17
TPSA
81.83

LogP / Solubility

WLOGP
0.9
MLOGP
0.8
XLogP3
1.9
Consensus LogP
1.2
Log S (ESOL)
-1.88
Class (ESOL)
Soluble
Log S (Ali)
-1.94
Class (Ali)
Soluble
Log S (SILICOS-IT)
-2.02
Class (SILICOS-IT)
Moderately soluble

ADME

GI absorption
High
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-3.37

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

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