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CAS 331763-77-0 (S)-3-Amino-4-(4-Nitrophenyl)butyric Acid Hydrochloride molecular structure lightbox
CAS RN: 331763-77-0

(S)-3-Amino-4-(4-Nitrophenyl)butyric Acid Hydrochloride

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1 package records0 with current stock1 grade group
Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20260530 100mg / 250mg Out of stock 15 business days Inquiry
  • Product code: starshine_CAS331763-77-0
  • Purity/Analytical Methods: >99.0%
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331763-77-0 / (3S)-3-amino-4-(4-nitrophenyl)butanoic acid;hydrochloride

Standard CAS: 331763-77-0 Multi CAS: Yes
Basic Information Computed Properties

Basic Information

CAS
331763-77-0
Multi CAS
Yes
Molecular Formula
C10H13CLN2O4
Molecular Weight
260.670000
Exact Mass
260.056385
InChI
InChI=1S/C10H12N2O4.ClH/c11-8(6-10(13)14)5-7-1-3-9(4-2-7)12(15)16;/h1-4,8H,5-6,11H2,(H,13,14);1H/t8-;/m0./s1
InChIKey
WPIIXVVGUXXORP-QRPNPIFTSA-N

Computed Properties

Structural Parameters

Heavy atom count
17
Aromatic heavy atom count
6
Fraction Csp3
0.3
Rotatable bonds
5
H-bond acceptors
4
H-bond donors
2
Molar refractivity
64.28
TPSA
106.46

LogP / Solubility

WLOGP
1.36
MLOGP
1.21
XLogP3
1.36
Consensus LogP
1.31
Log S (ESOL)
-2.24
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.68
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-3.08
Class (SILICOS-IT)
Poorly soluble

ADME

GI absorption
High
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-3.34

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
Yes
Synthetic Accessibility
2

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