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CAS 112539-08-9 2-AMINO-4-THIAZOLE CARBOXYLIC ACID HBR molecular structure lightbox
CAS RN: 112539-08-9

2-AMINO-4-THIAZOLE CARBOXYLIC ACID HBR

  • Product code: SSC-012915
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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: 5g
  • 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 112539-08-9
Pack Size Recorded Purity Available Qty Ship From Inquiry
5g ≥95% 0 Out of Stock Shenzhen Inquiry

112539-08-9 / 2-amino-1,3-thiazole-4-carboxylic acid;hydrobromide

2-Amino-4-thiazolecarboxylic acid hydrobromide | RefChem:464380 | 634-526-2

Standard CAS: 112539-08-9 Multi CAS: Yes
Basic Information Computed Properties Safety & Transport

Basic Information

CAS
112539-08-9
Multi CAS
Yes
Molecular Formula
C4H5BrN2O2S
Molecular Weight
225.070000
Exact Mass
223.925510
SMILES
C1=C(N=C(S1)N)C(=O)O.Br
InChI
InChI=1S/C4H4N2O2S.BrH/c5-4-6-2(1-9-4)3(7)8;/h1H,(H2,5,6)(H,7,8);1H
InChIKey
DZRNWHJFOOMUGU-UHFFFAOYSA-N
Synonyms
2-Amino-4-thiazolecarboxylic acid hydrobromide RefChem:464380 634-526-2 2-aminothiazole-4-carboxylic acid hydrobromide MFCD02677963

Computed Properties

Structural Parameters

Heavy atom count
10
Aromatic heavy atom count
5
Rotatable bonds
1
H-bond acceptors
4
H-bond donors
2
Molar refractivity
43.81
TPSA
76.21

LogP / Solubility

WLOGP
1
MLOGP
0.88
XLogP3
1
Consensus LogP
0.96
Log S (ESOL)
-2.17
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.13
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.07
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)
-3.38

Drug-likeness / Medicinal Chemistry

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

Safety & Transport

Pictogram(s)
Irritant
Signal
Warning
GHS Hazard Statements
H319 (100%): Causes serious eye irritation [Warning Serious eye damage/eye irritation]
Precautionary Statement Codes
P264+P265, P280, P305+P351+P338, and P337+P317

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