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CAS 879288-18-3 4-Carboxy-Pennsylvania Green methyl ester molecular structure lightbox
CAS RN: 879288-18-3

4-Carboxy-Pennsylvania Green methyl ester

  • Product code: SSC-198303
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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 879288-18-3
Pack Size Recorded Purity Available Qty Ship From Inquiry
0.25g ≥95% 0 Out of Stock Shenzhen Inquiry

879288-18-3 / methyl 4-(2,7-difluoro-3-hydroxy-6-oxoxanthen-9-yl)-3-methylbenzoate

Standard CAS: 879288-18-3 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
879288-18-3
Multi CAS
No
Molecular Formula
C22F2H14O5
Molecular Weight
396.300000
Exact Mass
396.080930
InChI
InChI=1S/C22H14F2O5/c1-10-5-11(22(27)28-2)3-4-12(10)21-13-6-15(23)17(25)8-19(13)29-20-9-18(26)16(24)7-14(20)21/h3-9,25H,1-2H3
InChIKey
DPZLMQCYZDHMGJ-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
29
Aromatic heavy atom count
20
Fraction Csp3
0.09
Rotatable bonds
2
H-bond acceptors
5
H-bond donors
1
Molar refractivity
102.2
TPSA
76.74

LogP / Solubility

WLOGP
4.64
MLOGP
4.11
XLogP3
3.5
Consensus LogP
4.08
Log S (ESOL)
-5.6
Class (ESOL)
Slightly soluble
Log S (Ali)
-6.16
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-6.33
Class (SILICOS-IT)
Insoluble

ADME

GI absorption
High
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
Yes
CYP2D6 inhibitor
No
CYP3A4 inhibitor
Yes
Log Kp (skin permeation)
-1.84

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
3

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