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CAS 263896-22-6 B-ALANINE, N-(4-BROMO-2-CHLOROPHENYL)- molecular structure lightbox
CAS RN: 263896-22-6

B-ALANINE, N-(4-BROMO-2-CHLOROPHENYL)-

  • Product code: SSC-123870
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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 263896-22-6
Pack Size Recorded Purity Available Qty Ship From Inquiry
1g ≥95% 0 Out of Stock Hong Kong Inquiry

263896-22-6 / 3-(4-bromo-2-chloroanilino)propanoic acid

Standard CAS: 263896-22-6 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
263896-22-6
Multi CAS
No
Molecular Formula
C9H9BrClNO2
Molecular Weight
278.530000
Exact Mass
276.950520
SMILES
C1=CC(=C(C=C1Br)Cl)NCCC(=O)O
InChI
InChI=1S/C9H9BrClNO2/c10-6-1-2-8(7(11)5-6)12-4-3-9(13)14/h1-2,5,12H,3-4H2,(H,13,14)
InChIKey
GHFQSZXJJOHPQF-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
14
Aromatic heavy atom count
6
Fraction Csp3
0.22
Rotatable bonds
4
H-bond acceptors
2
H-bond donors
2
Molar refractivity
59.89
TPSA
49.33

LogP / Solubility

WLOGP
2.99
MLOGP
2.64
XLogP3
3.3
Consensus LogP
2.98
Log S (ESOL)
-3.5
Class (ESOL)
Poorly soluble
Log S (Ali)
-4
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-4.43
Class (SILICOS-IT)
Slightly soluble

ADME

GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-2.3

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
Yes
Synthetic Accessibility
1.5

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