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CAS 89772-41-8 4-NITROPHENYL-BETA-D-GLUCURONIC ACID, SODIUM SALT molecular structure lightbox
CAS RN: 89772-41-8

4-NITROPHENYL-BETA-D-GLUCURONIC ACID, SODIUM SALT

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1 package records0 with current stock1 grade group
Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20250310 100mg / 500mg / 1g Out of stock 5-7 business days Inquiry
  • Product code: starshine_CAS89772-41-8
  • Purity/Analytical Methods: >99.0%
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89772-41-8 / sodium (2S,3S,4S,5R,6S)-3,4,5-trihydroxy-6-(4-nitrophenoxy)oxane-2-carboxylate

Standard CAS: 89772-41-8 Multi CAS: Yes
Basic Information Computed Properties

Basic Information

CAS
89772-41-8
Multi CAS
Yes
Molecular Formula
C12H12NNAO9
Molecular Weight
337.210000
Exact Mass
337.040975
InChI
InChI=1S/C12H13NO9/c14-7-8(15)10(11(17)18)22-12(9(7)16)21-6-3-1-5(2-4-6)13(19)20/h1-4,7-10,12,14-16H,(H,17,18)/t7-,8-,9+,10-,12+/m0/s1
InChIKey
QSUILVWOWLUOEU-GOVZDWNOSA-N

Computed Properties

Structural Parameters

Heavy atom count
23
Aromatic heavy atom count
6
Fraction Csp3
0.42
Rotatable bonds
4
H-bond acceptors
9
H-bond donors
3
Molar refractivity
65.41
TPSA
162.42

LogP / Solubility

WLOGP
-5.46
MLOGP
-4.79
XLogP3
-5.46
Consensus LogP
-5.24
Log S (ESOL)
1.58
Class (ESOL)
Highly soluble
Log S (Ali)
1.62
Class (Ali)
Highly soluble
Log S (SILICOS-IT)
2.2
Class (SILICOS-IT)
Highly 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)
-8.66

Drug-likeness / Medicinal Chemistry

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

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