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CAS 56946-60-2 3-(4-NITROPHENYL)PROPYLAMINE HYDROCHLORIDE molecular structure lightbox
CAS RN: 56946-60-2

3-(4-NITROPHENYL)PROPYLAMINE HYDROCHLORIDE

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1 package records0 with current stock1 grade group
Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20260109 1g Out of stock 5-7 business days Inquiry
  • Product code: starshine_CAS56946-60-2
  • Purity/Analytical Methods: >99.0%
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56946-60-2 / 3-(4-nitrophenyl)propan-1-amine;hydrochloride

Standard CAS: 56946-60-2 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
56946-60-2
Multi CAS
No
Molecular Formula
C9H13CLN2O2
Molecular Weight
216.660000
Exact Mass
216.066555
InChI
InChI=1S/C9H12N2O2.ClH/c10-7-1-2-8-3-5-9(6-4-8)11(12)13;/h3-6H,1-2,7,10H2;1H
InChIKey
UDRCLKQVXAKMQL-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
14
Aromatic heavy atom count
6
Fraction Csp3
0.33
Rotatable bonds
4
H-bond acceptors
3
H-bond donors
1
Molar refractivity
57.72
TPSA
69.16

LogP / Solubility

WLOGP
1.91
MLOGP
1.68
XLogP3
1.91
Consensus LogP
1.83
Log S (ESOL)
-2.44
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.71
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-3.13
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)
-2.69

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
1.5

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