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CAS 1129-53-9 3,4-DIHYDROXYPHENYLACETAMIDE molecular structure lightbox
CAS RN: 1129-53-9

3,4-DIHYDROXYPHENYLACETAMIDE

  • Product code: SSC-013166
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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 1129-53-9
Pack Size Recorded Purity Available Qty Ship From Inquiry
1g ≥95% 0 Out of Stock Hong Kong Inquiry

1129-53-9 / 2-(3,4-dihydroxyphenyl)acetamide

2-(3,4-Dihydroxyphenyl)acetamide | 3,4-DIHYDROXYPHENYLACETAMIDE | DTXSID90150205

Standard CAS: 1129-53-9 Multi CAS: Yes
Basic Information Computed Properties

Basic Information

CAS
1129-53-9
Multi CAS
Yes
Molecular Formula
C8H9NO3
Molecular Weight
167.160000
Exact Mass
167.058243
SMILES
C1=CC(=C(C=C1CC(=O)N)O)O
InChI
InChI=1S/C8H9NO3/c9-8(12)4-5-1-2-6(10)7(11)3-5/h1-3,10-11H,4H2,(H2,9,12)
InChIKey
PFDFJMIGPOJBQV-UHFFFAOYSA-N
Synonyms
2-(3,4-Dihydroxyphenyl)acetamide 3,4-DIHYDROXYPHENYLACETAMIDE DTXSID90150205 RefChem:1065771 DTXCID5072696

Computed Properties

Structural Parameters

Heavy atom count
12
Aromatic heavy atom count
6
Fraction Csp3
0.12
Rotatable bonds
2
H-bond acceptors
3
H-bond donors
3
Molar refractivity
42.67
TPSA
83.55

LogP / Solubility

WLOGP
0.13
MLOGP
0.11
XLogP3
-0.2
Consensus LogP
0.01
Log S (ESOL)
-1.19
Class (ESOL)
Soluble
Log S (Ali)
-1.02
Class (Ali)
Soluble
Log S (SILICOS-IT)
-1.09
Class (SILICOS-IT)
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)
-3.65

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
No
Bioavailability score
0.55
PAINS alerts
1
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
1.5

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