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CAS 147065-06-3 4-Nitro-D-phenylalanine hydrochloride molecular structure lightbox
CAS RN: 147065-06-3

4-Nitro-D-phenylalanine hydrochloride

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Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20260316 5g Out of stock 5-7 business days Inquiry
  • Product code: starshine_CAS147065-06-3
  • Purity/Analytical Methods: >99.0%
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147065-06-3 / (2R)-2-amino-3-(4-nitrophenyl)propanoic acid;hydrochloride

Standard CAS: 147065-06-3 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
147065-06-3
Multi CAS
No
Molecular Formula
C9H11ClN2O4
Molecular Weight
246.650000
Exact Mass
246.040735
SMILES
C1=CC(=CC=C1C[C@H](C(=O)O)N)[N+](=O)[O-].Cl
InChI
InChI=1S/C9H10N2O4.ClH/c10-8(9(12)13)5-6-1-3-7(4-2-6)11(14)15;/h1-4,8H,5,10H2,(H,12,13);1H/t8-;/m1./s1
InChIKey
XNPWOQZTJFYSEI-DDWIOCJRSA-N

Computed Properties

Structural Parameters

Heavy atom count
16
Aromatic heavy atom count
6
Fraction Csp3
0.22
Rotatable bonds
4
H-bond acceptors
4
H-bond donors
2
Molar refractivity
59.66
TPSA
106.46

LogP / Solubility

WLOGP
0.97
MLOGP
0.86
XLogP3
0.97
Consensus LogP
0.93
Log S (ESOL)
-1.99
Class (ESOL)
Soluble
Log S (Ali)
-2.28
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.55
Class (SILICOS-IT)
Moderately soluble

ADME

GI absorption
High
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-3.54

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
2

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