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CAS 17112-91-3 5-HYDROXY-2-METHYLNAPHTHO[1,2-B]FURAN-3-CARBOXYLIC ACID molecular structure lightbox
CAS RN: 17112-91-3

5-HYDROXY-2-METHYLNAPHTHO[1,2-B]FURAN-3-CARBOXYLIC ACID

  • Product code: SSC-075391
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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: 0.25g
  • 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 17112-91-3
Pack Size Recorded Purity Available Qty Ship From Inquiry
0.25g ≥95% 0 Out of Stock Shenzhen Inquiry

17112-91-3 / 5-hydroxy-2-methylbenzo[g][1]benzofuran-3-carboxylic acid

Standard CAS: 17112-91-3 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
17112-91-3
Multi CAS
No
Molecular Formula
C14H10O4
Molecular Weight
242.230000
Exact Mass
242.057909
SMILES
CC1=C(C2=C(O1)C3=CC=CC=C3C(=C2)O)C(=O)O
InChI
InChI=1S/C14H10O4/c1-7-12(14(16)17)10-6-11(15)8-4-2-3-5-9(8)13(10)18-7/h2-6,15H,1H3,(H,16,17)
InChIKey
KWWOZAUJADMVLR-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
18
Aromatic heavy atom count
13
Fraction Csp3
0.07
Rotatable bonds
1
H-bond acceptors
3
H-bond donors
2
Molar refractivity
67.08
TPSA
70.67

LogP / Solubility

WLOGP
3.3
MLOGP
2.91
XLogP3
3.1
Consensus LogP
3.1
Log S (ESOL)
-3.89
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.93
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-4.09
Class (SILICOS-IT)
Slightly soluble

ADME

GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-1.86

Drug-likeness / Medicinal Chemistry

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

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