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CAS 31796-55-1 H-ALA-PNA HCL molecular structure lightbox
CAS RN: 31796-55-1

H-ALA-PNA HCL

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4 package records4 with current stock2 grade groups
Batch No.PackageAvailabilityWarehouseInquiry
Batchno.20250905 1g In stock Inquiry
Batchno.20251223 250mg In stock Inquiry
Batchno.20260329 5g In stock Inquiry
Batch No.PackageAvailabilityWarehouseInquiry
Batchno.20250715 250mg / 1g / 5g Confirm by inquiry Shanghai Inquiry
  • Product code: starshine_CAS31796-55-1
  • Purity/Analytical Methods: >99.0%
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31796-55-1 / (2S)-2-amino-N-(4-nitrophenyl)propanamide;hydrochloride

Standard CAS: 31796-55-1 Multi CAS: Yes
Basic Information Computed Properties

Basic Information

CAS
31796-55-1
Multi CAS
Yes
Molecular Formula
C9H12CLN3O3
Molecular Weight
245.660000
Exact Mass
245.056719
InChI
InChI=1S/C9H11N3O3.ClH/c1-6(10)9(13)11-7-2-4-8(5-3-7)12(14)15;/h2-6H,10H2,1H3,(H,11,13);1H/t6-;/m0./s1
InChIKey
YEXRLSXNWLNHQR-RGMNGODLSA-N

Computed Properties

Structural Parameters

Heavy atom count
16
Aromatic heavy atom count
6
Fraction Csp3
0.22
Rotatable bonds
3
H-bond acceptors
4
H-bond donors
2
Molar refractivity
62.62
TPSA
98.26

LogP / Solubility

WLOGP
1.3
MLOGP
1.15
XLogP3
1.3
Consensus LogP
1.25
Log S (ESOL)
-2.26
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.51
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.7
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)
-3.29

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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