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CAS 158627-59-9 4-AMINOCATECHOL HBR molecular structure lightbox
CAS RN: 158627-59-9

4-AMINOCATECHOL HBR

  • Product code: SSC-066917
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Verified Factory Data

Supply Overview & Packaging Options

Packaging options, recorded purity, stock quantity and ship-from location below are generated from the current factory data table for this CAS.

  • Pack sizes on record: 0.1g, 0.25g, 1g, 5g
  • Available purity: >95%
  • Inventory rows with stock: 4
  • Bulk packaging: confirmed by inquiry
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Available Pack Sizes & Stock

Specific stock quantities are shown below. Price is not displayed online and is confirmed by inquiry.

Recorded sizes, purity and stock details for CAS 158627-59-9
Pack Size Recorded Purity Available Qty Ship From Inquiry
0.1g >95% 2 In Stock Hong Kong Inquiry
0.25g >95% 2 In Stock Shanghai Inquiry
1g >95% 2 In Stock Shenzhen Inquiry
5g >95% 2 In Stock Shanghai Inquiry

158627-59-9 / 4-aminobenzene-1,2-diol;hydrobromide

Standard CAS: 158627-59-9 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
158627-59-9
Multi CAS
No
Molecular Formula
C6H8BrNO2
Molecular Weight
206.040000
Exact Mass
204.973840
SMILES
C1=CC(=C(C=C1N)O)O.Br
InChI
InChI=1S/C6H7NO2.BrH/c7-4-1-2-5(8)6(9)3-4;/h1-3,8-9H,7H2;1H
InChIKey
CMAHPMGEFWJMCI-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
10
Aromatic heavy atom count
6
H-bond acceptors
3
H-bond donors
3
Molar refractivity
44.51
TPSA
66.48

LogP / Solubility

WLOGP
1.26
MLOGP
1.11
XLogP3
1.26
Consensus LogP
1.21
Log S (ESOL)
-2.35
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.16
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.04
Class (SILICOS-IT)
Moderately soluble

ADME

GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-3.08

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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