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CAS 1104505-81-8 3-Aminobenzo[d]isoxazole-4-carboxylic Acid molecular structure lightbox
CAS RN: 1104505-81-8

3-Aminobenzo[d]isoxazole-4-carboxylic Acid

  • Product code: SSC-011520
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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: 1g, 0.1g, 0.25g
  • Available purity: ≥95%
  • Inventory rows with stock: 3
  • 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 1104505-81-8
Pack Size Recorded Purity Available Qty Ship From Inquiry
1g ≥95% 3 In Stock Shanghai Inquiry
0.1g ≥95% 2 In Stock Shanghai Inquiry
0.25g ≥95% 2 In Stock Shanghai Inquiry

1104505-81-8 / 3-amino-1,2-benzoxazole-4-carboxylic acid

3-Aminobenzo[d]isoxazole-4-carboxylic Acid | MFCD20660149 | 3-Aminobenzo[d]isoxazole-4-carboxylicAcid

Standard CAS: 1104505-81-8 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
1104505-81-8
Multi CAS
No
Molecular Formula
C8H6N2O3
Molecular Weight
178.140000
Exact Mass
178.037842
SMILES
C1=CC(=C2C(=C1)ON=C2N)C(=O)O
InChI
InChI=1S/C8H6N2O3/c9-7-6-4(8(11)12)2-1-3-5(6)13-10-7/h1-3H,(H2,9,10)(H,11,12)
InChIKey
FCIMKUURFDDBAB-UHFFFAOYSA-N
Synonyms
3-Aminobenzo[d]isoxazole-4-carboxylic Acid MFCD20660149 3-Aminobenzo[d]isoxazole-4-carboxylicAcid 3-amino-1,2-benzoxazole-4-carboxylic acid EUB50581

Computed Properties

Structural Parameters

Heavy atom count
13
Aromatic heavy atom count
9
Rotatable bonds
1
H-bond acceptors
4
H-bond donors
2
Molar refractivity
45.38
TPSA
89.35

LogP / Solubility

WLOGP
1.11
MLOGP
0.97
XLogP3
0.9
Consensus LogP
0.99
Log S (ESOL)
-2.09
Class (ESOL)
Moderately soluble
Log S (Ali)
-1.82
Class (Ali)
Soluble
Log S (SILICOS-IT)
-1.86
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)
-3.02

Drug-likeness / Medicinal Chemistry

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

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