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CAS 51440-81-4 Z-3-AMINOBUTYRIC ACID molecular structure lightbox
CAS RN: 51440-81-4

Z-3-AMINOBUTYRIC ACID

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Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20250726 1g Out of stock 5-7 business days Inquiry
  • Product code: starshine_CAS51440-81-4
  • Purity/Analytical Methods: >99.0%
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51440-81-4 / 3-(phenylmethoxycarbonylamino)butanoic acid

Standard CAS: 51440-81-4 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
51440-81-4
Multi CAS
No
Molecular Formula
C12H15NO4
Molecular Weight
237.250000
Exact Mass
237.100108
InChI
InChI=1S/C12H15NO4/c1-9(7-11(14)15)13-12(16)17-8-10-5-3-2-4-6-10/h2-6,9H,7-8H2,1H3,(H,13,16)(H,14,15)
InChIKey
HYWJKPFAIAWVHP-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
17
Aromatic heavy atom count
6
Fraction Csp3
0.33
Rotatable bonds
5
H-bond acceptors
3
H-bond donors
2
Molar refractivity
61.48
TPSA
75.63

LogP / Solubility

WLOGP
1.78
MLOGP
1.57
XLogP3
1.4
Consensus LogP
1.58
Log S (ESOL)
-2.36
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.79
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-3.28
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)
-2.91

Drug-likeness / Medicinal Chemistry

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

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