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CAS 96345-79-8 4-Isothiocyanatophenyl α-D-mannopyranoside molecular structure lightbox
CAS RN: 96345-79-8

4-Isothiocyanatophenyl α-D-mannopyranoside

  • Product code: SSC-211971
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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: ≥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 96345-79-8
Pack Size Recorded Purity Available Qty Ship From Inquiry
1g ≥97% 0 Out of Stock Shenzhen Inquiry

96345-79-8 / 2-(hydroxymethyl)-6-(4-isothiocyanatophenoxy)oxane-3,4,5-triol

Standard CAS: 96345-79-8 Multi CAS: Yes
Basic Information Computed Properties

Basic Information

CAS
96345-79-8
Multi CAS
Yes
Molecular Formula
C13H15NO6S
Molecular Weight
313.330000
Exact Mass
313.062008
InChI
InChI=1S/C13H15NO6S/c15-5-9-10(16)11(17)12(18)13(20-9)19-8-3-1-7(2-4-8)14-6-21/h1-4,9-13,15-18H,5H2/t9-,10-,11+,12+,13+/m1/s1
InChIKey
RWANFUZQWINQBY-BNDIWNMDSA-N

Computed Properties

Structural Parameters

Heavy atom count
21
Aromatic heavy atom count
6
Fraction Csp3
0.46
Rotatable bonds
4
H-bond acceptors
8
H-bond donors
4
Molar refractivity
75.52
TPSA
111.74

LogP / Solubility

WLOGP
-0.4
MLOGP
-0.34
XLogP3
1
Consensus LogP
0.09
Log S (ESOL)
-1.48
Class (ESOL)
Soluble
Log S (Ali)
-1.84
Class (Ali)
Soluble
Log S (SILICOS-IT)
-1.84
Class (SILICOS-IT)
Soluble

ADME

GI absorption
Low
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)
-4.92

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
5

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