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CAS 52571-71-8 3-NITROPHENYL-ALPHA-D-GALACTOPYRANOSIDE molecular structure lightbox
CAS RN: 52571-71-8

3-NITROPHENYL-ALPHA-D-GALACTOPYRANOSIDE

Product Availability

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4 package records3 with current stock1 grade group
Batch No.PackageAvailabilityWarehouseLead TimeInquiry
Batchno.20251007 100mg In stock Shanghai Inquiry
Batchno.20250614 100mg / 250mg / 1g Out of stock 8-10 business days Inquiry
Batchno.20250112 1g In stock Shanghai Inquiry
Batchno.20260104 250mg In stock Shanghai Inquiry
  • Product code: starshine_CAS52571-71-8
  • Purity/Analytical Methods: >99.0%
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52571-71-8 / 2-(hydroxymethyl)-6-(3-nitrophenoxy)oxane-3,4,5-triol

Standard CAS: 52571-71-8 Multi CAS: Yes
Basic Information Computed Properties

Basic Information

CAS
52571-71-8
Multi CAS
Yes
Molecular Formula
C12H15NO8
Molecular Weight
301.250000
Exact Mass
301.079766
InChI
InChI=1S/C12H15NO8/c14-5-8-9(15)10(16)11(17)12(21-8)20-7-3-1-2-6(4-7)13(18)19/h1-4,8-12,14-17H,5H2/t8-,9+,10+,11-,12+/m1/s1
InChIKey
VCCMGHVCRFMITI-IIRVCBMXSA-N

Computed Properties

Structural Parameters

Heavy atom count
21
Aromatic heavy atom count
6
Fraction Csp3
0.5
Rotatable bonds
4
H-bond acceptors
8
H-bond donors
4
Molar refractivity
67.49
TPSA
142.52

LogP / Solubility

WLOGP
-1.23
MLOGP
-1.07
XLogP3
-0.5
Consensus LogP
-0.93
Log S (ESOL)
-0.88
Class (ESOL)
Very soluble
Log S (Ali)
-1.14
Class (Ali)
Soluble
Log S (SILICOS-IT)
-1.08
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)
-5.43

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
No
Veber
No
Egan
No
Muegge
Yes
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
Yes
Synthetic Accessibility
5

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