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CAS 29809-14-1 1,2,3,4-tetrahydro-5-nitronaphthalene molecular structure lightbox
CAS RN: 29809-14-1

1,2,3,4-tetrahydro-5-nitronaphthalene

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Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20250219 100mg / 250mg Out of stock 5-7 business days Inquiry
  • Product code: starshine_CAS29809-14-1
  • Purity/Analytical Methods: >99.0%
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29809-14-1 / 5-nitro-1,2,3,4-tetrahydronaphthalene

Standard CAS: 29809-14-1 Multi CAS: Yes
Basic Information Computed Properties

Basic Information

CAS
29809-14-1
Multi CAS
Yes
Molecular Formula
C10H11NO2
Molecular Weight
177.200000
Exact Mass
177.078979
InChI
InChI=1S/C10H11NO2/c12-11(13)10-7-3-5-8-4-1-2-6-9(8)10/h3,5,7H,1-2,4,6H2
InChIKey
VXZHOWCMXKLZNY-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
13
Aromatic heavy atom count
6
Fraction Csp3
0.4
Rotatable bonds
1
H-bond acceptors
2
Molar refractivity
49.74
TPSA
43.14

LogP / Solubility

WLOGP
2.47
MLOGP
2.17
XLogP3
3.1
Consensus LogP
2.58
Log S (ESOL)
-2.77
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.8
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.98
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)
-2.04

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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