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CAS 96156-72-8 Benzenemethanol, alpha-methyl-4-nitro-, (alphaS)- (9CI) molecular structure lightbox
CAS RN: 96156-72-8

Benzenemethanol, alpha-methyl-4-nitro-, (alphaS)- (9CI)

Product Availability

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Batch No.PackageAvailabilityWarehouseInquiry
Batchno.20260125 100mg / 250mg / 1g / 5g Confirm by inquiry Shanghai Inquiry
  • Product code: starshine_CAS96156-72-8
  • Purity/Analytical Methods: >99.0%
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96156-72-8 / 1-(4-nitrophenyl)ethanol

Standard CAS: 96156-72-8 Multi CAS: Yes
Basic Information Computed Properties

Basic Information

CAS
96156-72-8
Multi CAS
Yes
Molecular Formula
C8H9NO3
Molecular Weight
167.160000
Exact Mass
167.058243
InChI
InChI=1S/C8H9NO3/c1-6(10)7-2-4-8(5-3-7)9(11)12/h2-6,10H,1H3/t6-/m0/s1
InChIKey
CRJFHXYELTYDSG-LURJTMIESA-N

Computed Properties

Structural Parameters

Heavy atom count
12
Aromatic heavy atom count
6
Fraction Csp3
0.25
Rotatable bonds
2
H-bond acceptors
3
H-bond donors
1
Molar refractivity
43.73
TPSA
63.37

LogP / Solubility

WLOGP
1.65
MLOGP
1.45
XLogP3
1.5
Consensus LogP
1.53
Log S (ESOL)
-2.15
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.12
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.35
Class (SILICOS-IT)
Moderately soluble

ADME

GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-2.57

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
2

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