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CAS 13398-26-0 (2S)-2-AMINO-2-PHENYLPROPANOIC ACID molecular structure lightbox
CAS RN: 13398-26-0

(2S)-2-AMINO-2-PHENYLPROPANOIC ACID

Product Availability

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1 package records1 with current stock1 grade group
Batch No.PackageAvailabilityWarehouseInquiry
Batchno.20251017 100mg / 250mg / 500mg Confirm by inquiry Shanghai Inquiry
  • Product code: starshine_CAS13398-26-0
  • Purity/Analytical Methods: >99.0%
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13398-26-0 / (2S)-2-amino-2-phenylpropanoic acid

Standard CAS: 13398-26-0 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
13398-26-0
Multi CAS
No
Molecular Formula
C9H11NO2
Molecular Weight
165.190000
Exact Mass
165.078979
SMILES
C[C@](C1=CC=CC=C1)(C(=O)O)N
InChI
InChI=1S/C9H11NO2/c1-9(10,8(11)12)7-5-3-2-4-6-7/h2-6H,10H2,1H3,(H,11,12)/t9-/m0/s1
InChIKey
HTCSFFGLRQDZDE-VIFPVBQESA-N

Computed Properties

Structural Parameters

Heavy atom count
12
Aromatic heavy atom count
6
Fraction Csp3
0.22
Rotatable bonds
2
H-bond acceptors
2
H-bond donors
2
Molar refractivity
45.62
TPSA
63.32

LogP / Solubility

WLOGP
0.95
MLOGP
0.83
XLogP3
-1.5
Consensus LogP
0.09
Log S (ESOL)
-1.7
Class (ESOL)
Soluble
Log S (Ali)
-1.6
Class (Ali)
Soluble
Log S (SILICOS-IT)
-1.76
Class (SILICOS-IT)
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)
-3.06

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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