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CAS 682804-26-8 3-AMINO-3-(5-BROMO-2-METHOXY-PHENYL)-PROPIONIC ACID molecular structure lightbox
CAS RN: 682804-26-8

3-AMINO-3-(5-BROMO-2-METHOXY-PHENYL)-PROPIONIC ACID

  • Product code: SSC-178003
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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: 5g
  • 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 682804-26-8
Pack Size Recorded Purity Available Qty Ship From Inquiry
5g ≥95% 0 Out of Stock Shanghai Inquiry

682804-26-8 / 3-amino-3-(5-bromo-2-methoxyphenyl)propanoic acid

Standard CAS: 682804-26-8 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
682804-26-8
Multi CAS
No
Molecular Formula
BC10H12O3Rn
Molecular Weight
274.110000
Exact Mass
273.000060
InChI
InChI=1S/C10H12BrNO3/c1-15-9-3-2-6(11)4-7(9)8(12)5-10(13)14/h2-4,8H,5,12H2,1H3,(H,13,14)
InChIKey
SJHDPKBRJGKWIZ-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
15
Aromatic heavy atom count
6
Fraction Csp3
0.3
Rotatable bonds
4
H-bond acceptors
3
H-bond donors
2
Molar refractivity
59.88
TPSA
72.55

LogP / Solubility

WLOGP
1.93
MLOGP
1.71
XLogP3
-1.3
Consensus LogP
0.78
Log S (ESOL)
-2.79
Class (ESOL)
Moderately soluble
Log S (Ali)
-3.2
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.53
Class (SILICOS-IT)
Poorly 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)
-3.02

Drug-likeness / Medicinal Chemistry

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

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