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CAS 42104-58-5 o-Xylylenediphosphonic Acid molecular structure lightbox
CAS RN: 42104-58-5

o-Xylylenediphosphonic Acid

Product Availability

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5 package records2 with current stock2 grade groups
Batch No.PackageAvailabilityWarehouseInquiry
Batchno.20251006 1g Out of stock Inquiry
Batchno.20260314 200mg In stock Inquiry
Batchno.20260408 5g Out of stock Inquiry
Batch No.PackageAvailabilityWarehouseInquiry
Batchno.20260108 1g Out of stock Inquiry
Batchno.20260613 200mg / 1g / 5g Confirm by inquiry Guangdong, Shanghai Inquiry
  • Product code: SSC-150430
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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: ＞97%
  • 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 42104-58-5
Pack Size Recorded Purity Available Qty Ship From Inquiry
5g ＞97% 0 Out of Stock Shenzhen Inquiry

42104-58-5 / [2-(phosphonomethyl)phenyl]methylphosphonic acid

Standard CAS: 42104-58-5 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
42104-58-5
Multi CAS
No
Molecular Formula
C8H12O6P2
Molecular Weight
266.120000
Exact Mass
266.010912
InChI
InChI=1S/C8H12O6P2/c9-15(10,11)5-7-3-1-2-4-8(7)6-16(12,13)14/h1-4H,5-6H2,(H2,9,10,11)(H2,12,13,14)
InChIKey
ZCVUWZJGYKGTPG-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
16
Aromatic heavy atom count
6
Fraction Csp3
0.25
Rotatable bonds
4
H-bond acceptors
2
H-bond donors
4
Molar refractivity
57.94
TPSA
115.06

LogP / Solubility

WLOGP
1.04
MLOGP
0.92
XLogP3
-2.1
Consensus LogP
-0.05
Log S (ESOL)
-2.16
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.49
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.73
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)
-3.6

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
Yes
Synthetic Accessibility
1.5

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