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CAS 3900-04-7 hexyl dihydrogen phosphate molecular structure lightbox
CAS RN: 3900-04-7

hexyl dihydrogen phosphate

  • Product code: SSC-146617
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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 3900-04-7
Pack Size Recorded Purity Available Qty Ship From Inquiry
1g ≥95% 0 Out of Stock Shanghai Inquiry

3900-04-7 / hexyl dihydrogen phosphate

Standard CAS: 3900-04-7 Multi CAS: No
Basic Information Physical Properties Computed Properties

Basic Information

CAS
3900-04-7
Multi CAS
No
Molecular Formula
C6H15O4P
Molecular Weight
182.150000
Exact Mass
182.070796
InChI
InChI=1S/C6H15O4P/c1-2-3-4-5-6-10-11(7,8)9/h2-6H2,1H3,(H2,7,8,9)
InChIKey
PHNWGDTYCJFUGZ-UHFFFAOYSA-N

Physical Properties

Physical Description
Liquid
State
Liquid

Computed Properties

Structural Parameters

Heavy atom count
11
Fraction Csp3
1
Rotatable bonds
6
H-bond acceptors
2
H-bond donors
2
Molar refractivity
42.14
TPSA
66.76

LogP / Solubility

WLOGP
1.68
MLOGP
1.47
XLogP3
0.8
Consensus LogP
1.32
Log S (ESOL)
-1.63
Class (ESOL)
Soluble
Log S (Ali)
-2.26
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.96
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)
-2.64

Drug-likeness / Medicinal Chemistry

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

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