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CAS 71590-08-4 METHYL 5-METHOXY-ISOPHTHALATE molecular structure lightbox
CAS RN: 71590-08-4

METHYL 5-METHOXY-ISOPHTHALATE

  • Product code: SSC-181159
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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: 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 71590-08-4
Pack Size Recorded Purity Available Qty Ship From Inquiry
5g ≥95% 0 Out of Stock Beijing Inquiry

71590-08-4 / 3-methoxy-5-methoxycarbonylbenzoic acid

Standard CAS: 71590-08-4 Multi CAS: Yes
Basic Information Computed Properties

Basic Information

CAS
71590-08-4
Multi CAS
Yes
Molecular Formula
C10H10O5
Molecular Weight
210.180000
Exact Mass
210.052823
InChI
InChI=1S/C10H10O5/c1-14-8-4-6(9(11)12)3-7(5-8)10(13)15-2/h3-5H,1-2H3,(H,11,12)
InChIKey
PMYOJVWSJTZGDJ-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
15
Aromatic heavy atom count
6
Fraction Csp3
0.2
Rotatable bonds
3
H-bond acceptors
4
H-bond donors
1
Molar refractivity
51.29
TPSA
72.83

LogP / Solubility

WLOGP
1.18
MLOGP
1.04
XLogP3
1.8
Consensus LogP
1.34
Log S (ESOL)
-1.98
Class (ESOL)
Soluble
Log S (Ali)
-2.14
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.37
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)
-3.16

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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