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CAS 1141669-77-3 4-(2-Nitrophenyl)-1,3-thiazole-2-carboxylic Acid molecular structure lightbox
CAS RN: 1141669-77-3

4-(2-Nitrophenyl)-1,3-thiazole-2-carboxylic Acid

  • Product code: SSC-014042
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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 1141669-77-3
Pack Size Recorded Purity Available Qty Ship From Inquiry
1g ≥95% 0 Out of Stock Beijing Inquiry

1141669-77-3 / 4-(2-nitrophenyl)-1,3-thiazole-2-carboxylic acid

4-(2-Nitrophenyl)thiazole-2-carboxylic acid | 4-(2-NITROPHENYL)-1,3-THIAZOLE-2-CARBOXYLIC ACID | MFCD11656831

Standard CAS: 1141669-77-3 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
1141669-77-3
Multi CAS
No
Molecular Formula
C10H6N2O4S
Molecular Weight
250.230000
Exact Mass
250.004828
SMILES
C1=CC=C(C(=C1)C2=CSC(=N2)C(=O)O)[N+](=O)[O-]
InChI
InChI=1S/C10H6N2O4S/c13-10(14)9-11-7(5-17-9)6-3-1-2-4-8(6)12(15)16/h1-5H,(H,13,14)
InChIKey
UVBAFOQPYRZYCR-UHFFFAOYSA-N
Synonyms
4-(2-Nitrophenyl)thiazole-2-carboxylic acid 4-(2-NITROPHENYL)-1,3-THIAZOLE-2-CARBOXYLIC ACID MFCD11656831 4-(2-nitrophenyl)-2-Thiazolecarboxylic acid DTXSID80695731

Computed Properties

Structural Parameters

Heavy atom count
17
Aromatic heavy atom count
11
Rotatable bonds
3
H-bond acceptors
5
H-bond donors
1
Molar refractivity
61.16
TPSA
93.33

LogP / Solubility

WLOGP
2.42
MLOGP
2.13
XLogP3
2.3
Consensus LogP
2.28
Log S (ESOL)
-3.19
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.36
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.65
Class (SILICOS-IT)
Poorly soluble

ADME

GI absorption
High
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-2.53

Drug-likeness / Medicinal Chemistry

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

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