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CAS 1011-60-5 4-amino-4-phenyl-butanoic acid molecular structure lightbox
CAS RN: 1011-60-5

4-amino-4-phenyl-butanoic acid

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Batchno.20260326 100mg / 250mg / 1g Out of stock 5-7 business days Inquiry
  • Product code: starshine_CAS1011-60-5
  • Purity/Analytical Methods: >99.0%
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1011-60-5 / 4-amino-4-phenylbutanoic acid

4-amino-4-phenylbutanoic acid | BUTYRIC ACID, 4-AMINO-4-PHENYL- | GBD7C6WGX2

Standard CAS: 1011-60-5 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
1011-60-5
Multi CAS
No
Molecular Formula
C10H13NO2
Molecular Weight
179.220000
Exact Mass
179.094629
SMILES
C1=CC=C(C=C1)C(CCC(=O)O)N
InChI
InChI=1S/C10H13NO2/c11-9(6-7-10(12)13)8-4-2-1-3-5-8/h1-5,9H,6-7,11H2,(H,12,13)
InChIKey
QCHLDIVWWGHNQB-UHFFFAOYSA-N
Synonyms
4-amino-4-phenylbutanoic acid BUTYRIC ACID, 4-AMINO-4-PHENYL- GBD7C6WGX2 NSC-230421 DTXSID501307224

Computed Properties

Structural Parameters

Heavy atom count
13
Aromatic heavy atom count
6
Fraction Csp3
0.3
Rotatable bonds
4
H-bond acceptors
2
H-bond donors
2
Molar refractivity
50.24
TPSA
63.32

LogP / Solubility

WLOGP
1.55
MLOGP
1.36
XLogP3
-1.6
Consensus LogP
0.44
Log S (ESOL)
-2.01
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.15
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.59
Class (SILICOS-IT)
Moderately 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)
-2.71

Drug-likeness / Medicinal Chemistry

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

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