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CAS 111821-49-9 4-BORONO-D-PHENYLALANINE B10 ENRICHED molecular structure lightbox
CAS RN: 111821-49-9

4-BORONO-D-PHENYLALANINE B10 ENRICHED

Product Availability

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1 package records0 with current stock1 grade group
Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20250108 50mg / 250mg / 1g Out of stock 5-7 business days Inquiry
  • Product code: SSC-012327
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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 111821-49-9
Pack Size Recorded Purity Available Qty Ship From Inquiry
1g ≥95% 0 Out of Stock Beijing Inquiry

111821-49-9 / (2R)-2-amino-3-(4-boronophenyl)propanoic acid

p-Boronophenylalanine | Alanine, 3-(p-boronophenyl)- | RefChem:169288

Standard CAS: 111821-49-9 Multi CAS: Yes
Basic Information Computed Properties

Basic Information

CAS
111821-49-9
Multi CAS
Yes
Molecular Formula
C9H12BNO4
Molecular Weight
209.010000
Exact Mass
209.085938
SMILES
B(C1=CC=C(C=C1)C[C@H](C(=O)O)N)(O)O
InChI
InChI=1S/C9H12BNO4/c11-8(9(12)13)5-6-1-3-7(4-2-6)10(14)15/h1-4,8,14-15H,5,11H2,(H,12,13)/t8-/m1/s1
InChIKey
NFIVJOSXJDORSP-MRVPVSSYSA-N
Synonyms
p-Boronophenylalanine Alanine, 3-(p-boronophenyl)- RefChem:169288 4-Borono-DL-phenylalanine 2-amino-3-(4-boronophenyl)propanoic acid

Computed Properties

Structural Parameters

Heavy atom count
15
Aromatic heavy atom count
6
Fraction Csp3
0.22
Rotatable bonds
4
H-bond acceptors
4
H-bond donors
4
Molar refractivity
55.58
TPSA
103.78

LogP / Solubility

WLOGP
-1.68
MLOGP
-1.48
XLogP3
-1.68
Consensus LogP
-1.61
Log S (ESOL)
-0.11
Class (ESOL)
Very soluble
Log S (Ali)
-0.06
Class (Ali)
Very soluble
Log S (SILICOS-IT)
-0.1
Class (SILICOS-IT)
Very soluble

ADME

GI absorption
Low
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)
-5.19

Drug-likeness / Medicinal Chemistry

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

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