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CAS 35599-02-1 4-NITROPHENYL-BETA-D-MANNOPYRANOSIDE molecular structure lightbox
CAS RN: 35599-02-1

4-NITROPHENYL-BETA-D-MANNOPYRANOSIDE

Product Availability

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1 package records1 with current stock1 grade group
Batch No.PackageAvailabilityWarehouseInquiry
Batchno.20250204 5mg / 25mg / 100mg Confirm by inquiry Shanghai, Shandong Inquiry
  • Product code: starshine_CAS35599-02-1
  • Purity/Analytical Methods: >99.0%
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35599-02-1 / (2R,3S,4S,5S,6S)-2-(hydroxymethyl)-6-(4-nitrophenoxy)oxane-3,4,5-triol

Standard CAS: 35599-02-1 Multi CAS: Yes
Basic Information Computed Properties

Basic Information

CAS
35599-02-1
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)20-7-3-1-6(2-4-7)13(18)19/h1-4,8-12,14-17H,5H2/t8-,9-,10+,11+,12-/m1/s1
InChIKey
IFBHRQDFSNCLOZ-LDMBFOFVSA-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
-0.4
Consensus LogP
-0.9
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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