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CAS 185989-39-3 methyl 3,5-dihydroxy-2-naphthoate(WXC04119) molecular structure lightbox
CAS RN: 185989-39-3

methyl 3,5-dihydroxy-2-naphthoate(WXC04119)

  • Product code: SSC-086143
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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 185989-39-3
Pack Size Recorded Purity Available Qty Ship From Inquiry
1g ≥95% 0 Out of Stock Beijing Inquiry

185989-39-3 / methyl 3,5-dihydroxynaphthalene-2-carboxylate

Standard CAS: 185989-39-3 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
185989-39-3
Multi CAS
No
Molecular Formula
C12H10O4
Molecular Weight
218.200000
Exact Mass
218.057909
SMILES
COC(=O)C1=C(C=C2C(=C1)C=CC=C2O)O
InChI
InChI=1S/C12H10O4/c1-16-12(15)9-5-7-3-2-4-10(13)8(7)6-11(9)14/h2-6,13-14H,1H3
InChIKey
ARAZFUMSUAUJRS-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
16
Aromatic heavy atom count
10
Fraction Csp3
0.08
Rotatable bonds
1
H-bond acceptors
4
H-bond donors
2
Molar refractivity
58.62
TPSA
66.76

LogP / Solubility

WLOGP
2.04
MLOGP
1.8
XLogP3
2.9
Consensus LogP
2.25
Log S (ESOL)
-2.87
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.82
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.89
Class (SILICOS-IT)
Moderately 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)
-2.6

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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