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CAS 1603580-85-3 2-Amino-6-bromo-3,5-dimethylbenzoic acid molecular structure lightbox
CAS RN: 1603580-85-3

2-Amino-6-bromo-3,5-dimethylbenzoic acid

  • Product code: SSC-068366
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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
  • Available purity: ≥95%
  • Inventory rows with stock: 2
  • 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 1603580-85-3
Pack Size Recorded Purity Available Qty Ship From Inquiry
0.1g ≥95% 1 In Stock Shenzhen Inquiry
0.25g ≥95% 1 In Stock Beijing Inquiry
1g ≥95% 0 Out of Stock Hong Kong Inquiry

1603580-85-3 / 2-amino-6-bromo-3,5-dimethylbenzoic acid

Standard CAS: 1603580-85-3 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
1603580-85-3
Multi CAS
No
Molecular Formula
C9H10BrNO2
Molecular Weight
244.080000
Exact Mass
242.989490
SMILES
CC1=CC(=C(C(=C1N)C(=O)O)Br)C
InChI
InChI=1S/C9H10BrNO2/c1-4-3-5(2)8(11)6(7(4)10)9(12)13/h3H,11H2,1-2H3,(H,12,13)
InChIKey
FXJHSAVSFVZTMC-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
13
Aromatic heavy atom count
6
Fraction Csp3
0.22
Rotatable bonds
1
H-bond acceptors
2
H-bond donors
2
Molar refractivity
54.99
TPSA
63.32

LogP / Solubility

WLOGP
2.35
MLOGP
2.07
XLogP3
2.7
Consensus LogP
2.37
Log S (ESOL)
-3.11
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.26
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.31
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
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-2.54

Drug-likeness / Medicinal Chemistry

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

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