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CAS 87875-48-7 4-hydroxy-4-(nitromethyl)cyclohexanone molecular structure lightbox
CAS RN: 87875-48-7

4-hydroxy-4-(nitromethyl)cyclohexanone

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Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20251117 1g Out of stock 5-7 business days Inquiry
  • Product code: starshine_CAS87875-48-7
  • Purity/Analytical Methods: >99.0%
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87875-48-7 / 4-hydroxy-4-(nitromethyl)cyclohexan-1-one

Standard CAS: 87875-48-7 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
87875-48-7
Multi CAS
No
Molecular Formula
C7H11NO4
Molecular Weight
173.170000
Exact Mass
173.068808
InChI
InChI=1S/C7H11NO4/c9-6-1-3-7(10,4-2-6)5-8(11)12/h10H,1-5H2
InChIKey
XGETZEUSOSEUDY-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
12
Fraction Csp3
0.86
Rotatable bonds
2
H-bond acceptors
4
H-bond donors
1
Molar refractivity
40.29
TPSA
80.44

LogP / Solubility

WLOGP
0.14
MLOGP
0.12
XLogP3
-0.1
Consensus LogP
0.05
Log S (ESOL)
-0.87
Class (ESOL)
Very soluble
Log S (Ali)
-1.08
Class (Ali)
Soluble
Log S (SILICOS-IT)
-1.14
Class (SILICOS-IT)
Soluble

ADME

GI absorption
High
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)
-3.68

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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