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CAS 5090-29-9 3,4-dihydroxy-α-aminoacetophenone hydrochloride molecular structure lightbox
CAS RN: 5090-29-9

3,4-dihydroxy-α-aminoacetophenone hydrochloride

  • Product code: SSC-157647
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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 5090-29-9
Pack Size Recorded Purity Available Qty Ship From Inquiry
1g ≥95% 0 Out of Stock Shanghai Inquiry

5090-29-9 / 2-amino-1-(3,4-dihydroxyphenyl)ethanone;hydrochloride

Standard CAS: 5090-29-9 Multi CAS: Yes
Basic Information Computed Properties

Basic Information

CAS
5090-29-9
Multi CAS
Yes
Molecular Formula
C8H10CLNO3
Molecular Weight
203.620000
Exact Mass
203.034921
InChI
InChI=1S/C8H9NO3.ClH/c9-4-8(12)5-1-2-6(10)7(11)3-5;/h1-3,10-11H,4,9H2;1H
InChIKey
ILTXTELYZNIJHL-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
13
Aromatic heavy atom count
6
Fraction Csp3
0.12
Rotatable bonds
2
H-bond acceptors
4
H-bond donors
3
Molar refractivity
50.4
TPSA
83.55

LogP / Solubility

WLOGP
0.66
MLOGP
0.58
XLogP3
0.66
Consensus LogP
0.63
Log S (ESOL)
-1.73
Class (ESOL)
Soluble
Log S (Ali)
-1.71
Class (Ali)
Soluble
Log S (SILICOS-IT)
-1.77
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)
-3.49

Drug-likeness / Medicinal Chemistry

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

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