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CAS 79524-20-2 4-(4-NITROPHENYL)-1-BUTANOL molecular structure lightbox
CAS RN: 79524-20-2

4-(4-NITROPHENYL)-1-BUTANOL

Product Availability

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1 package records0 with current stock1 grade group
Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20250205 1g / 5g Out of stock 8-10 business days Inquiry
  • Product code: starshine_CAS79524-20-2
  • Purity/Analytical Methods: >99.0%
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79524-20-2 / 4-(4-nitrophenyl)butan-1-ol

Standard CAS: 79524-20-2 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
79524-20-2
Multi CAS
No
Molecular Formula
C10H13NO3
Molecular Weight
195.210000
Exact Mass
195.089543
InChI
InChI=1S/C10H13NO3/c12-8-2-1-3-9-4-6-10(7-5-9)11(13)14/h4-7,12H,1-3,8H2
InChIKey
MFYJBAQONVFIFC-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
14
Aromatic heavy atom count
6
Fraction Csp3
0.4
Rotatable bonds
5
H-bond acceptors
3
H-bond donors
1
Molar refractivity
53.12
TPSA
63.37

LogP / Solubility

WLOGP
1.91
MLOGP
1.68
XLogP3
2.5
Consensus LogP
2.03
Log S (ESOL)
-2.24
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.54
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-3.11
Class (SILICOS-IT)
Poorly 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)
-2.55

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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