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CAS 139393-02-5 (S)-2-Amino-3-(5-cyano-1H-indol-3-yl)propanoic acid molecular structure lightbox
CAS RN: 139393-02-5

(S)-2-Amino-3-(5-cyano-1H-indol-3-yl)propanoic acid

Product Availability

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1 package records1 with current stock1 grade group
Batch No.PackageAvailabilityWarehouseLead TimeInquiry
Batchno.20250924 100mg / 250mg / 1g Confirm by inquiry Shanghai 15 business days Inquiry
  • Product code: SSC-049977
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Historical Factory Record

Historical Supply Reference

This product has historical factory records. Recorded pack sizes and purity can be used as a supply reference, while project-specific availability is confirmed by inquiry.

  • Pack sizes on record: 1g
  • Available purity: ≥95%
  • Inventory rows with stock: 0
  • Bulk packaging: confirmed by inquiry
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Reference Pack Sizes

Reference pack sizes are shown below. Final availability, packaging and delivery schedule are confirmed by inquiry.

Recorded sizes, purity and stock details for CAS 139393-02-5
Pack Size Recorded Purity Available Qty Ship From Inquiry
1g ≥95% 0 Out of Stock Beijing Inquiry

139393-02-5 / (2S)-2-amino-3-(5-cyano-1H-indol-3-yl)propanoic acid

Standard CAS: 139393-02-5 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
139393-02-5
Multi CAS
No
Molecular Formula
C12H11N3O2
Molecular Weight
229.230000
Exact Mass
229.085127
SMILES
C1=CC2=C(C=C1C#N)C(=CN2)C[C@@H](C(=O)O)N
InChI
InChI=1S/C12H11N3O2/c13-5-7-1-2-11-9(3-7)8(6-15-11)4-10(14)12(16)17/h1-3,6,10,15H,4,14H2,(H,16,17)/t10-/m0/s1
InChIKey
RWUVZHFIVNNDBO-JTQLQIEISA-N

Computed Properties

Structural Parameters

Heavy atom count
17
Aromatic heavy atom count
9
Fraction Csp3
0.17
Rotatable bonds
3
H-bond acceptors
3
H-bond donors
3
Molar refractivity
62.33
TPSA
102.9

LogP / Solubility

WLOGP
0.99
MLOGP
0.88
XLogP3
-1.1
Consensus LogP
0.26
Log S (ESOL)
-2.08
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.16
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.34
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)
-3.41

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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