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CAS 17061-85-7 1-Nitro-4-(prop-2-yn-1-yloxy)benzene molecular structure lightbox
CAS RN: 17061-85-7

1-Nitro-4-(prop-2-yn-1-yloxy)benzene

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1 package records1 with current stock1 grade group
Batch No.PackageAvailabilityWarehouseInquiry
Batchno.20251205 100mg / 250mg / 1g Confirm by inquiry Shanghai Inquiry
  • Product code: starshine_CAS17061-85-7
  • Purity/Analytical Methods: >99.0%
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17061-85-7 / 1-nitro-4-prop-2-ynoxybenzene

Standard CAS: 17061-85-7 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
17061-85-7
Multi CAS
No
Molecular Formula
C9H7NO3
Molecular Weight
177.160000
Exact Mass
177.042593
SMILES
C#CCOC1=CC=C(C=C1)[N+](=O)[O-]
InChI
InChI=1S/C9H7NO3/c1-2-7-13-9-5-3-8(4-6-9)10(11)12/h1,3-6H,7H2
InChIKey
TXSHDUNPZCVHHF-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
13
Aromatic heavy atom count
6
Fraction Csp3
0.11
Rotatable bonds
3
H-bond acceptors
3
Molar refractivity
47.42
TPSA
52.37

LogP / Solubility

WLOGP
1.61
MLOGP
1.41
XLogP3
2.1
Consensus LogP
1.71
Log S (ESOL)
-2.09
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.17
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.51
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)
-2.66

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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